930	727	830	0:SP2_SP-NON_SP2	C	C[5a]	F	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:F-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF)	F(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]C)(F)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF){1|C<4>}	F(CC[5a]C)	109.3240	0.000	1	109.3240	0.000	1	109.3240	0.000	1	111.8625	12.888	2	112.8457	9.344	3	112.8457	9.344	3
930	727	830	0:SP2_SP-NON_SP2	C	C[5a]	F	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:F-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF)	F(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]F)(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF){1|Si<4>,1|O<2>}	F(CC[5a]C)	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	111.8625	12.888	2	112.8457	9.344	3	112.8457	9.344	3
930	727	830	0:SP2_SP-NON_SP2	C	C[5a]	F	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:F-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCF)(F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF)	F(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCF)(F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	F(CC[5a]C)	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	114.8120	0.000	1	112.8457	9.344	3	112.8457	9.344	3
930	727	846	0:SP2_SP2_SP2	C	C[5a]	C[4]	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:C[4]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C[4]-4:N[4]-3:	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[4])	C[4](CC[5a]C[6a])(C[4]C[4]CH)(N[4]C[4]Cu)	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[4]){1|C<3>,1|H<1>}	C[4](CC[5a]C[6a])(C[4]C[4]CH)(N[4]C[4]Cu){1|C<3>}	118.7985	0.665	4	118.7985	0.442	4	118.2495	0.994	6	118.2495	0.994	6	118.2495	0.994	6	118.2495	0.994	6
930	727	846	0:SP2_SP2_SP2	C	C[5a]	C[4]	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:C[4]-3:C[6a]-3:	N[5a]-3:C[5a]-3:C-3:	C-3:C[4]-4:N[4]-3:	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[4])	C[4](CC[5a]C[6a])(C[4]C[4]CH)(N[4]C[4]Ni)	C(C[5a]C[5a]N[5a])(C[4]C[4]N[4])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[4]){1|C<3>,1|H<1>}	C[4](CC[5a]C[6a])(C[4]C[4]CH)(N[4]C[4]Ni){1|C<3>}	117.1515	0.169	2	117.1515	0.029	2	118.2495	0.994	6	118.2495	0.994	6	118.2495	0.994	6	118.2495	0.994	6
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	2:2:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[6]O){2|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|O<2>,4|H<1>}	119.3570	0.000	1	119.3570	0.000	1	119.3570	0.000	1	119.3570	0.000	1	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:2:3:	4:3:3:	C[5a]-3:N[6]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-4:C[6]-3:C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H)	N[6](C[6]C[6]HH)(C[6]N[6]O)(CC[5a]H)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H){2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]O)(CC[5a]H){1|C<3>,1|C<4>,2|H<1>}	127.5790	0.000	1	127.5790	0.000	1	127.5790	0.000	1	127.5790	0.000	1	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){2|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|C<3>,4|H<1>}	121.1260	0.000	1	120.6068	1.890	5	120.6068	1.890	5	119.9108	2.173	8	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){2|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	120.4770	1.552	4	120.6068	1.890	5	120.6068	1.890	5	119.9108	2.173	8	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CN[6]O){3|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|O<2>,4|H<1>}	117.9240	0.000	1	117.9240	0.000	1	117.9240	0.000	1	119.9108	2.173	8	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O){2|H<1>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	119.1640	0.407	2	119.1640	0.166	2	119.1640	0.166	2	119.9108	2.173	8	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:3:3:	3:4:3:	C[5a]-3:N[6]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[6,6a]-3:C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O){1|C<4>,2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[5a]O){1|C<4>,2|C<3>,3|H<1>}	120.4380	0.000	1	120.4380	0.000	1	120.4380	0.000	1	120.4380	0.000	1	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:3:3:	4:2:3:	C[5a]-3:N[6]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	B[6]-4:N[6]-2:C-3:	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H)	N[6](B[6]N[5a,6]FF)(N[6]C[6])(CC[5a]H)	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H){1|C<4>,1|H<1>}	N[6](B[6]N[5a,6]FF)(N[6]C[6])(CC[5a]H){1|H<1>,2|C<3>}	130.3460	0.000	1	130.3460	0.000	1	130.7050	0.258	2	130.7050	0.258	2	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:3:3:	4:2:3:	C[5a]-3:N[6]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	B[6]-4:N[6]-2:C-3:	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H)	N[6](B[6]N[5a,6]FF)(N[6]C[6])(CC[5a]H)	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H){2|H<1>}	N[6](B[6]N[5a,6]FF)(N[6]C[6])(CC[5a]H){1|H<1>,2|C<3>}	131.0640	0.000	1	131.0640	0.000	1	130.7050	0.258	2	130.7050	0.258	2	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O){1|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|C<4>,4|H<1>}	117.7060	0.000	1	117.7060	0.000	1	117.7060	0.000	1	118.1000	0.310	2	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O){2|H<1>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	118.4940	0.000	1	118.4940	0.000	1	118.4940	0.000	1	118.1000	0.310	2	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:2:	3:2:3:	4:4:3:	C[5a]-3:N[6]-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(NS)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N)	N[6](C[6]C[6]HH)2(CC[5a]N)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(NS)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN[6]N){1|H<1>}	N[6](C[6]C[6]HH)2(CC[5a]N){1|O<2>,4|H<1>}	116.7690	0.000	1	116.7690	0.000	1	116.7690	0.000	1	116.7690	0.000	1	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:2:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N[6](C[6]C[6]HH)2(CC[5a]N)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5a]N){1|N<3>,4|H<1>}	115.9232	0.602	21	116.0938	0.634	29	116.0938	0.634	29	116.0938	0.634	29	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:2:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N[6](C[6]C[6]HH)2(CC[5a]N)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5a]N){1|N<4>,4|H<1>}	116.5415	1.088	8	116.0938	0.634	29	116.0938	0.634	29	116.0938	0.634	29	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:3:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N[6](C[6]C[6]HH)2(CC[5a]N)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]C)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5a]N){1|N<3>,4|H<1>}	128.8277	0.173	3	128.8277	0.030	3	126.2925	25.728	4	126.2925	25.728	4	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP2	C	C[5a]	N[6]	3:3:3:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:N-3:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N[6](C[6]C[6]HH)2(CC[5a]N)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a]H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5a]N){1|N<4>,4|H<1>}	118.6870	0.000	1	118.6870	0.000	1	126.2925	25.728	4	126.2925	25.728	4	118.6312	19.266	49	118.6312	19.266	49
930	727	856	0:SP2_SP2_SP3	C	C[5a]	N[6]	3:3:1:	3:2:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O){2|H<1>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	120.1760	0.000	1	116.2914	1.097	27	116.2914	1.097	27
930	727	856	0:SP2_SP2_SP3	C	C[5a]	N[6]	3:3:1:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]O){1|N<3>,4|H<1>}	118.8550	0.000	1	118.8550	0.000	1	118.8550	0.000	1	118.8550	0.000	1	116.2914	1.097	27	116.2914	1.097	27
930	727	856	0:SP2_SP2_SP3	C	C[5a]	N[6]	3:3:2:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N[6](C[6]C[6]HH)2(CC[5a]N)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5a]N){1|N<3>,4|H<1>}	116.0115	0.477	23	116.0335	0.216	25	116.0335	0.216	25	116.0335	0.216	25	116.2914	1.097	27	116.2914	1.097	27
930	727	856	0:SP2_SP2_SP3	C	C[5a]	N[6]	3:3:2:	3:3:3:	4:4:3:	C[5a]-3:N[6]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[6]-4:C[6]-4:C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N[6](C[6]C[6]HH)2(CC[5a]N)	C(C[5a]C[5a]2)(N[6]C[6]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5a]N){1|N<4>,4|H<1>}	116.2870	0.205	2	116.0335	0.216	25	116.0335	0.216	25	116.0335	0.216	25	116.2914	1.097	27	116.2914	1.097	27
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	2:3:1:	3:3:3:	3:	O-2:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	126.0900	0.000	1	126.0900	0.000	1	126.0900	0.000	1	126.0900	0.000	1	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]S[5a])(H)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6]S[5a])(H)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO){1|C<4>,1|H<1>,1|O<2>}	O(CC[5a]H)	124.2090	0.000	1	124.2090	0.000	1	124.2090	0.000	1	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO){1|C<3>}	O(CC[5a]H)	121.8970	0.000	1	121.8970	0.000	1	124.3499	1.817	7	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHO){1|C<4>,1|H<1>}	O(CC[5a]H)	125.4780	0.000	1	125.4780	0.000	1	124.3499	1.817	7	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHO){1|N<3>}	O(CC[5a]H)	123.9700	0.000	1	123.9700	0.000	1	124.3499	1.817	7	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	125.7030	0.000	1	125.3300	0.278	2	124.3499	1.817	7	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){2|H<1>}	O(CC[5a]H)	124.9570	0.000	1	125.3300	0.278	2	124.3499	1.817	7	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO){1|C<4>}	O(CC[5a]H)	123.4350	0.000	1	123.4350	0.000	1	124.3499	1.817	7	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CHO){1|C<3>}	O(CC[5a]H)	125.0090	0.000	1	125.0090	0.000	1	124.3499	1.817	7	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO){1|H<1>,3|C<3>}	O(CC[5a]H)	123.3530	0.000	1	123.7990	0.215	3	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CHO){4|C<3>}	O(CC[5a]H)	124.0220	0.362	2	123.7990	0.215	3	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|B<3>,1|H<1>}	O(CC[5a]H)	125.5520	0.000	1	124.9722	1.960	20	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|C<4>}	O(CC[5a]H)	124.8800	0.694	4	124.9722	1.960	20	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	124.3173	2.702	4	124.9722	1.960	20	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<4>,1|H<1>}	O(CC[5a]H)	125.6560	1.103	5	124.9722	1.960	20	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|C<3>}	O(CC[5a]H)	124.6650	0.000	1	124.9722	1.960	20	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|H<1>}	O(CC[5a]H)	124.8316	1.049	5	124.9722	1.960	20	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]O[5a])(H)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO){1|C<3>}	O(CC[5a]H)	124.2250	0.000	1	124.2250	0.000	1	124.7944	1.809	24	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO){2|C<3>}	O(CC[5a]H)	123.6980	0.389	2	123.6980	0.151	2	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO){4|C<3>}	O(CC[5a]H)	125.3810	0.000	1	125.3810	0.000	1	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	O(CC[5a]H)	124.1920	0.000	1	124.1302	0.856	6	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|N<3>}	O(CC[5a]H)	122.6180	0.000	1	124.1302	0.856	6	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|C<3>}	O(CC[5a]H)	124.6220	0.369	2	124.1302	0.856	6	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|H<1>}	O(CC[5a]H)	124.3635	1.122	2	124.1302	0.856	6	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|Br<1>,1|H<1>}	O(CC[5a]H)	124.4010	0.000	1	125.1635	1.308	37	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	O(CC[5a]H)	124.8361	0.732	10	125.1635	1.308	37	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	125.4189	1.238	23	125.1635	1.308	37	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	O(CC[5a]H)	124.5513	1.458	3	125.1635	1.308	37	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO){1|H<1>}	O(CC[5a]H)	124.4390	0.000	1	124.4390	0.000	1	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]S[5a])(H)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO){1|N<3>}	O(CC[5a]H)	124.3450	0.000	1	124.3450	0.000	1	124.9457	1.302	48	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO)	O(CC[5a]H)	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO){2|C<3>}	O(CC[5a]H)	126.1220	0.000	1	126.1220	0.000	1	124.8430	1.247	3	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO)	O(CC[5a]H)	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO){4|C<3>}	O(CC[5a]H)	124.2035	0.200	2	124.2035	0.040	2	124.8430	1.247	3	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:N-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(N)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	120.9810	0.000	1	120.9810	0.000	1	120.9810	0.000	1	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	117.3257	1.286	14	117.3257	1.653	14	117.3257	1.653	14	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	117.4494	1.349	14	117.4633	1.884	16	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|Cu<4>,1|C<3>}	O(CC[5a]O)	117.5600	2.140	2	117.4633	1.884	16	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO){2|H<1>}	O(CC[5a]O)	117.3230	0.972	2	117.3230	0.944	2	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	118.7727	1.419	6	118.7031	2.656	12	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	118.8955	2.418	2	118.7031	2.656	12	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Co<6>,1|C<3>}	O(CC[5a]O)	118.7515	1.753	2	118.7031	2.656	12	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	118.2535	3.118	2	118.7031	2.656	12	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	118.1710	1.744	2	118.1710	3.041	2	117.9637	2.353	32	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	117.7115	1.645	12	117.7115	2.705	12	117.5208	1.334	28	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	117.3430	0.513	12	117.3777	0.367	16	117.5208	1.334	28	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(O)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	117.4820	0.922	4	117.3777	0.367	16	117.5208	1.334	28	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	116.9308	1.211	6	116.9308	1.466	6	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	118.4092	1.637	6	118.4092	2.681	6	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	117.7930	2.162	2	117.7930	4.676	2	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	117.8375	2.551	2	117.8375	6.505	2	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	117.2354	2.613	30	117.3267	5.459	40	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	117.4820	2.144	2	117.3267	5.459	40	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	116.5750	2.162	2	117.3267	5.459	40	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:2:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(O)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	117.9817	0.576	6	117.3267	5.459	40	117.4351	4.602	56	120.4064	14.953	214	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(H)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO)	O(CC[5a]H)	C(C[5a]C[5,5a]C[5a])(H)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CHO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]H)	122.5210	0.000	1	122.5210	0.000	1	122.5210	0.000	1	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5,5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]N[5a])(H)(O)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5,5a]N[5a])(H)(O)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]H)	123.5040	0.000	1	123.5040	0.000	1	123.5040	0.000	1	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5a]H)	124.8640	0.000	1	124.8640	0.000	1	124.8640	0.000	1	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(CHO){1|H<1>,5|C<3>}	O(CC[5a]H)	125.0330	0.000	1	125.0330	0.000	1	123.5803	2.240	3	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6]C[5a])(H)(O)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]H)	122.8540	1.147	2	122.8540	1.315	2	123.5803	2.240	3	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5,5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[3,5])(CHO){1|H<1>,3|C<3>,3|C<4>}	O(CC[5a]H)	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a,6])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CHO){2|C<3>,2|H<1>,3|C<4>}	O(CC[5a]H)	125.7160	0.000	1	125.7160	0.000	1	125.7160	0.000	1	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CHO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]H)	129.8940	0.000	1	129.8940	0.000	1	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CHO){5|C<3>}	O(CC[5a]H)	127.8650	0.000	1	127.8650	0.000	1	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO){1|C<3>,1|O<2>,2|H<1>}	O(CC[5a]H)	125.1420	0.000	1	125.1420	0.000	1	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]H)	124.5270	0.259	2	124.6643	0.090	3	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){2|H<1>,4|C<3>}	O(CC[5a]H)	124.9390	0.000	1	124.6643	0.090	3	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]H)	125.0090	0.000	1	126.1127	7.610	7	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]H)	124.1540	0.000	1	126.1127	7.610	7	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){1|H<1>,3|C<3>}	O(CC[5a]H)	123.4740	0.000	1	126.1127	7.610	7	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHO){2|C<3>,2|H<1>}	O(CC[5a]H)	127.5380	2.917	4	126.1127	7.610	7	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]H)	125.6868	0.560	9	125.5508	0.231	17	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,3|C<3>}	O(CC[5a]H)	125.6560	0.115	3	125.5508	0.231	17	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|N<3>,1|O<1>,2|C<3>}	O(CC[5a]H)	125.4190	0.000	1	125.5508	0.231	17	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){2|C<3>,2|H<1>}	O(CC[5a]H)	125.1990	0.389	4	125.5508	0.231	17	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHO){1|C<4>,2|C<3>}	O(CC[5a]H)	126.9985	0.275	2	126.9985	0.076	2	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a,6a]C[5a])(H)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(CHO){2|C<3>}	O(CC[5a]H)	125.6690	0.000	1	125.6690	0.000	1	125.8701	2.482	33	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CHO){1|B<4>,1|C<3>}	O(CC[5a]H)	126.1592	0.445	9	126.1592	0.198	9	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO){1|B<4>,1|C<3>}	O(CC[5a]H)	124.1480	0.000	1	124.1480	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CHO){1|C<4>,1|S<4>}	O(CC[5a]H)	126.1085	0.305	2	126.1085	0.093	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	124.1860	0.000	1	126.0485	6.938	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>}	O(CC[5a]H)	127.9110	0.000	1	126.0485	6.938	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CHO){1|C<4>}	O(CC[5a]H)	124.8155	0.317	2	124.8155	0.101	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|C<4>}	O(CC[5a]H)	125.0533	0.167	3	125.0343	0.020	4	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	124.9770	0.000	1	125.0343	0.020	4	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO){1|C<3>,1|C<4>}	O(CC[5a]H)	125.9340	0.000	1	125.9340	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO){1|H<1>}	O(CC[5a]H)	123.1660	0.000	1	123.1660	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|C<4>}	O(CC[5a]H)	123.7875	0.363	2	124.2920	0.829	3	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|H<1>}	O(CC[5a]H)	125.3010	0.000	1	124.2920	0.829	3	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO){1|H<1>}	O(CC[5a]H)	125.6270	2.059	2	125.6270	4.240	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	O(CC[5a]H)	123.9490	0.000	1	123.9490	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO){1|N<2>,2|C<3>}	O(CC[5a]H)	124.2010	0.416	2	124.2010	0.173	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]H)	122.0570	0.000	1	122.0570	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CHO){1|H<1>,3|C<3>}	O(CC[5a]H)	126.2175	0.050	2	126.2175	0.003	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	O(CC[5a]H)	124.3165	0.477	2	124.7429	0.410	7	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|I<1>,3|C<3>}	O(CC[5a]H)	125.2575	0.117	2	124.7429	0.410	7	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){4|C<3>}	O(CC[5a]H)	124.6840	0.810	3	124.7429	0.410	7	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO){1|H<1>,3|C<3>}	O(CC[5a]H)	125.0400	0.584	2	125.0400	0.341	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHO){3|C<3>}	O(CC[5a]H)	126.6690	0.000	1	126.6690	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	O(CC[5a]H)	125.2678	2.391	16	125.2678	5.717	16	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(CHO){2|C<3>}	O(CC[5a]H)	126.3940	0.000	1	126.3940	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO){1|C<4>,3|C<3>}	O(CC[5a]H)	124.7740	0.000	1	124.7740	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	O(CC[5a]H)	124.4355	0.626	2	124.4355	0.392	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(CHO){3|C<3>}	O(CC[5a]H)	124.6490	0.000	1	124.6490	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CHO){1|C<3>}	O(CC[5a]H)	125.2527	1.106	4	125.2527	1.224	4	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<3>}	O(CC[5a]H)	125.6188	1.079	4	125.3463	0.796	7	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CHO){1|C<4>}	O(CC[5a]H)	124.9830	0.542	3	125.3463	0.796	7	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CHO){1|C<3>}	O(CC[5a]H)	124.7930	0.269	2	124.7930	0.072	2	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)2(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]C)2(CHO){1|C<3>}	O(CC[5a]H)	125.7890	0.000	1	125.7890	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]H)2(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]H)2(CHO){1|C<3>}	O(CC[5a]H)	126.2310	0.000	1	126.2310	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]2)(H)(O)	C[5a](C[5a]N[5a]N[6])(C[5a]N[5a]C)(CHO){1|C<3>,2|C<4>}	O(CC[5a]H)	126.5150	0.000	1	126.5150	0.000	1	125.2402	2.007	80	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO){2|C<4>}	O(CC[5a]H)	126.1290	0.000	1	126.1290	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO){2|C<3>}	O(CC[5a]H)	124.6740	0.000	1	124.6740	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	O(CC[5a]H)	122.6560	0.806	4	122.6560	0.650	4	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	O(CC[5a]H)	122.1780	0.000	1	122.1780	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO){1|C<3>,1|N<3>}	O(CC[5a]H)	128.4810	0.000	1	128.4810	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	O(CC[5a]H)	122.5060	0.000	1	122.5060	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){1|C<3>,1|C<4>}	O(CC[5a]H)	124.9687	0.491	3	124.6627	0.420	6	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|C<4>}	O(CC[5a]H)	125.0380	0.000	1	124.6627	0.420	6	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	O(CC[5a]H)	124.0160	0.598	2	124.6627	0.420	6	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[5a]H)	126.2320	0.000	1	126.2320	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	127.8610	1.096	3	127.6340	0.754	5	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<4>,1|H<1>}	O(CC[5a]H)	127.6290	0.000	1	127.6340	0.754	5	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){2|H<1>}	O(CC[5a]H)	126.9580	0.000	1	127.6340	0.754	5	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	125.3665	0.577	10	125.6831	0.349	45	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	O(CC[5a]H)	125.7513	0.564	34	125.6831	0.349	45	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|H<1>,1|I<1>}	O(CC[5a]H)	126.5320	0.000	1	125.6831	0.349	45	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO){1|Br<1>,1|H<1>}	O(CC[5a]H)	121.4260	0.000	1	121.4260	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO){1|C<3>}	O(CC[5a]H)	125.5730	0.000	1	125.5730	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5a]H)	124.9790	1.114	2	124.9790	1.242	2	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|C<3>,1|O<2>}	O(CC[5a]H)	124.5220	0.000	1	123.4270	0.980	3	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|C<2>}	O(CC[5a]H)	122.5960	0.000	1	123.4270	0.980	3	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|H<1>}	O(CC[5a]H)	123.1630	0.000	1	123.4270	0.980	3	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO){5|C<3>}	O(CC[5a]H)	126.5830	0.622	2	126.5830	0.387	2	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO){2|C<3>}	O(CC[5a]H)	124.9040	0.000	1	124.9040	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO){1|H<1>}	O(CC[5a]H)	124.6460	0.000	1	124.6460	0.000	1	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO){1|C<4>}	O(CC[5a]H)	127.0750	0.646	3	127.0750	0.418	3	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO){1|C<4>}	O(CC[5a]H)	124.1740	0.000	2	124.1740	0.000	2	125.3931	1.996	82	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5,5a]C[5a])(H)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO)	O(CC[5a]H)	C(C[5a]N[5,5a]C[5a])(H)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5a]H)	125.1510	0.035	2	125.1510	0.001	2	125.1510	0.001	2	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(H)(O)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]N[5a,5a]C[5a])(H)(O)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO){1|S<2>,3|C<3>}	O(CC[5a]H)	126.2745	1.377	2	126.2745	1.895	2	126.2745	1.895	2	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	O(CC[5a]H)	122.4526	0.787	7	122.4526	0.620	7	123.6174	5.810	9	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO){1|C<4>,2|C<3>,2|H<1>}	O(CC[5a]H)	127.6010	0.000	1	127.6010	0.000	1	123.6174	5.810	9	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO){2|C<4>,3|H<1>}	O(CC[5a]H)	127.7880	0.000	1	127.7880	0.000	1	123.6174	5.810	9	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	O(CC[5a]H)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|H<1>,4|C<3>}	O(CC[5a]H)	125.1773	0.440	4	125.1773	0.194	4	125.5335	0.423	6	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,2|C<3>}	O(CC[5a]H)	126.3170	0.000	1	126.3170	0.000	1	125.5335	0.423	6	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO)	O(CC[5a]H)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO){1|H<1>,2|C<3>}	O(CC[5a]H)	126.1750	0.000	1	126.1750	0.000	1	125.5335	0.423	6	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	O(CC[5a]H)	123.1700	0.000	1	123.1700	0.000	1	124.2898	2.398	5	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO){2|C<3>,2|H<1>}	O(CC[5a]H)	126.7730	0.000	1	126.7730	0.000	1	124.2898	2.398	5	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	O(CC[5a]H)	124.3415	0.127	2	124.3415	0.016	2	124.2898	2.398	5	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:H-1:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO)	O(CC[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO){2|C<3>}	O(CC[5a]H)	122.8230	0.000	1	122.8230	0.000	1	124.2898	2.398	5	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	118.2235	4.040	2	118.2235	16.319	2	118.1210	34.648	4	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(O)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)	118.0185	9.359	2	118.0185	87.583	2	118.1210	34.648	4	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO){1|H<1>}	O(CC[5a]O)	118.6135	1.177	4	118.6135	1.384	4	117.9423	1.195	16	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)	117.7290	1.186	4	117.7290	1.406	4	117.9423	1.195	16	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO){1|H<1>}	O(CC[5a]O)	118.4295	1.210	2	118.4295	1.464	2	117.9423	1.195	16	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	O(CC[5a]O)	117.6270	0.195	2	117.6270	0.038	2	117.9423	1.195	16	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(O)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO){1|Cl<1>}	O(CC[5a]O)	117.3983	1.185	4	117.3983	1.405	4	117.9423	1.195	16	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	117.5740	1.247	6	117.5740	1.554	6	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	O(CC[5a]O)	118.0810	1.849	4	118.0810	3.420	4	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)	118.1235	1.196	2	118.1235	1.430	2	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)	117.1540	1.356	48	117.1540	1.840	48	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO){1|H<1>}	O(CC[5a]O)	117.8155	1.828	4	117.8155	3.341	4	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	O(CC[5a]O)	117.4136	1.130	12	117.4573	0.967	18	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<4>}	O(CC[5a]O)	117.9800	0.905	2	117.4573	0.967	18	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	O(CC[5a]O)	117.3270	0.557	4	117.4573	0.967	18	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	117.2325	1.655	2	117.2325	2.740	2	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:1:1:	3:3:3:	3:	C[5a]-3:O-1:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO){1|H<1>,2|N<3>}	O(CC[5a]O)	117.0930	0.105	2	117.0930	0.011	2	117.3436	1.669	86	122.7896	15.695	333	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	122.5660	0.449	3	122.5660	0.201	3	121.3958	8.213	6	121.7170	5.818	9	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO){1|C<3>,1|N<3>}	O(CC[5a]O)	122.6380	0.000	1	122.5505	0.015	2	121.3958	8.213	6	121.7170	5.818	9	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(COO){2|H<1>}	O(CC[5a]O)	122.4630	0.000	1	122.5505	0.015	2	121.3958	8.213	6	121.7170	5.818	9	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OZn)(O)	C[5a](N[5a]N[5a])2(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OZn)(O)	C[5a](N[5a]N[5a])2(COO){1|C<3>}	O(CC[5a]O)	115.5760	0.000	1	115.5760	0.000	1	121.3958	8.213	6	121.7170	5.818	9	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(OC)(O)	C[5a](N[5a]C[5a])(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]O[5a])(OC)(O)	C[5a](N[5a]C[5a])(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	123.1335	0.168	2	123.1335	0.028	2	123.1335	0.028	2	121.7170	5.818	9	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	2:2:3:	3:	C[5a]-3:S-2:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(SC)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS)	O(CC[5a]S)	C(C[5a]N[5a]S[5a])(SC)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS){2|C<3>}	O(CC[5a]S)	120.8110	0.000	1	120.8110	0.000	1	120.8110	0.000	1	121.7170	5.818	9	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|H<1>,2|C<4>}	O(CC[5a]N)	119.1675	0.323	4	119.3250	0.122	6	119.3250	0.122	6	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]N[5a])(NH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	O(CC[5a]N)	119.6400	0.000	2	119.3250	0.122	6	119.3250	0.122	6	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(NH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]N)	120.7160	0.000	1	120.7160	0.000	1	120.7160	0.000	1	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	O(CC[5a]N)	122.2070	0.000	1	122.2070	0.000	1	120.7110	1.845	5	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	O(CC[5a]N)	120.6320	1.360	2	120.6320	1.851	2	120.7110	1.845	5	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	O(CC[5a]N)	121.1340	0.000	1	121.1340	0.000	1	120.7110	1.845	5	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NO)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NO)(O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNO)	O(CC[5a]N)	118.9500	0.000	1	118.9500	0.000	1	120.7110	1.845	5	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NN[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NN[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	123.2490	0.000	1	123.2490	0.000	1	123.2490	0.000	1	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	119.0680	0.000	1	119.0680	0.000	1	120.8192	4.684	6	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	119.4260	0.000	1	119.4260	0.000	1	120.8192	4.684	6	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a])(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	O(CC[5a]N)	121.7350	0.000	1	121.7350	0.000	1	120.8192	4.684	6	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.5620	2.821	3	121.5620	7.959	3	120.8192	4.684	6	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)	123.3980	1.261	2	123.3980	1.591	2	123.9623	2.122	13	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|N<3>,2|C<4>,2|H<1>}	O(CC[5a]O)	125.1260	0.000	1	123.6060	1.757	3	123.9623	2.122	13	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[5a]O)	122.8460	0.221	2	123.6060	1.757	3	123.9623	2.122	13	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[5,6])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[5,6])(N[5a]N[5a])(COO){1|H<1>,1|O<2>,2|C<4>}	O(CC[5a]O)	123.4930	0.000	1	123.4930	0.000	1	123.9623	2.122	13	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]C[5a])(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	123.1540	0.000	1	123.1540	0.000	1	123.9623	2.122	13	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]S[6])(N[5a]N[5a])(COO){1|C<4>,1|N<3>}	O(CC[5a]O)	125.0894	1.364	5	125.0894	1.861	5	123.9623	2.122	13	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC[5])(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC[5])(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[5a]O)	121.8020	0.000	1	121.8020	0.000	1	123.9623	2.122	13	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]S[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]S[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)	124.2020	0.000	1	124.2020	0.000	1	124.2020	0.000	1	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	121.7780	0.000	1	122.7577	2.498	3	122.3026	4.372	18	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	123.2475	1.886	2	122.7577	2.498	3	122.3026	4.372	18	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.9420	0.000	1	125.9420	0.000	1	122.3026	4.372	18	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.7640	1.065	2	124.7640	1.134	2	122.3026	4.372	18	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	121.3595	1.881	10	121.3595	3.538	10	122.3026	4.372	18	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]O)	122.0540	1.162	2	122.0540	1.351	2	122.3026	4.372	18	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5,5a]C)(N[5a]N[5,5a])(COO){1|C<4>,1|O<2>}	O(CC[5a]O)	123.4610	0.000	1	123.4610	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){1|C<4>,1|O<2>}	O(CC[5a]O)	124.7887	0.881	3	124.4595	0.967	6	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(COO){2|C<4>}	O(CC[5a]O)	124.1303	1.148	3	124.4595	0.967	6	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]N[5a,6])(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	124.6440	0.000	1	124.6440	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	123.3213	1.517	4	123.3213	2.301	4	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	124.2250	0.264	5	123.5250	1.079	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|I<1>}	O(CC[5a]O)	122.6360	0.671	3	123.5250	1.079	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	123.6533	1.403	6	123.5250	1.079	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<4>,1|O<2>}	O(CC[5a]O)	123.2305	0.298	2	123.5250	1.079	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){2|C<3>}	O(CC[5a]O)	123.3220	1.135	5	123.5250	1.079	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)	122.7620	0.000	1	122.4893	0.071	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<4>}	O(CC[5a]O)	122.4750	0.000	1	122.4893	0.071	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|H<1>}	O(CC[5a]O)	122.2310	0.000	1	122.4893	0.071	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6])(N[5a]O[5a])(COO){2|C<4>,2|O<2>}	O(CC[5a]O)	122.7237	0.091	3	122.7237	0.008	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	123.5000	0.000	1	123.5000	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(COO){3|C<3>}	O(CC[5a]O)	123.2900	0.000	1	123.2900	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	124.2037	1.196	9	124.2962	1.131	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	124.7760	1.011	4	124.2962	1.131	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|O<2>}	O(CC[5a]O)	124.8165	1.337	2	124.2962	1.131	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	O(CC[5a]O)	123.9417	0.898	6	124.2962	1.131	21	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)	122.9067	0.973	7	122.6973	0.890	9	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	O(CC[5a]O)	121.9645	0.244	2	122.6973	0.890	9	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)	123.7155	1.445	2	124.1760	1.680	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]O)	125.0970	0.000	1	124.1760	1.680	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(COO){2|C<3>}	O(CC[5a]O)	123.5800	0.000	1	123.5800	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	124.1300	0.000	1	124.7240	0.706	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.3180	0.000	1	124.7240	0.706	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(COO){3|C<3>}	O(CC[5a]O)	123.2645	0.552	2	123.2645	0.305	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){1|C<4>,2|C<3>}	O(CC[5a]O)	124.0370	0.000	1	123.6815	0.253	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(COO){3|C<3>}	O(CC[5a]O)	123.3260	0.000	1	123.6815	0.253	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){1|N<3>,2|C<3>}	O(CC[5a]O)	124.4755	0.477	2	123.8857	1.158	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(COO){3|C<3>}	O(CC[5a]O)	122.7060	0.000	1	123.8857	1.158	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,5a]C)(N[5a]N[5a,5a])(COO){2|C<3>}	O(CC[5a]O)	124.1400	0.000	1	124.1400	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	125.0560	0.730	2	125.0560	0.533	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	123.6030	2.243	3	123.6030	5.032	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]2)(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	123.8410	0.000	1	123.8410	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	125.0270	0.355	3	124.3976	0.591	7	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|C<3>}	O(CC[5a]O)	123.7537	0.656	3	124.3976	0.591	7	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	124.4410	0.000	1	124.3976	0.591	7	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|B<4>}	O(CC[5a]O)	124.8040	0.000	1	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	124.4416	0.822	11	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)	124.4636	1.612	8	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Co<5>}	O(CC[5a]O)	123.2320	0.000	1	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mn<6>}	O(CC[5a]O)	123.8697	0.854	3	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Mo<8>}	O(CC[5a]O)	124.1451	0.858	7	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|N<3>}	O(CC[5a]O)	124.2025	0.599	13	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Re<6>}	O(CC[5a]O)	124.1250	0.450	4	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Rh<9>}	O(CC[5a]O)	124.3720	0.997	2	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|Ru<6>}	O(CC[5a]O)	123.2395	0.158	2	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|W<8>}	O(CC[5a]O)	123.9830	0.123	2	124.2139	0.786	54	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	123.5510	0.488	2	123.5510	0.238	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|B<4>}	O(CC[5a]O)	125.2200	0.000	1	123.9316	0.950	17	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	123.5245	0.054	2	123.9316	0.950	17	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)	123.8864	1.047	13	123.9316	0.950	17	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|H<1>}	O(CC[5a]O)	124.0450	0.000	1	123.9316	0.950	17	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	122.7245	0.145	2	122.7245	0.021	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)	123.9230	0.595	3	123.9230	0.354	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	124.0153	0.262	4	124.0153	0.068	4	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]C[5])(N[5a]C[5a])(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	124.5420	0.000	1	124.5420	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	123.0270	0.000	1	123.0270	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	124.0030	0.000	1	124.4700	0.183	4	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)	124.6257	0.360	3	124.4700	0.183	4	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)	123.3060	0.000	1	123.3060	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)	121.9100	0.000	1	121.9100	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(COO)	O(CC[5a]O)	121.2940	0.000	1	121.2940	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	120.9870	0.000	1	121.2060	0.096	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	121.4250	0.000	1	121.2060	0.096	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	121.9390	1.420	33	121.9390	2.017	33	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	O(CC[5a]O)	122.7790	0.000	1	121.1572	1.691	5	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	O(CC[5a]O)	120.7518	1.076	4	121.1572	1.691	5	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(COO){2|H<1>}	O(CC[5a]O)	123.4540	0.387	2	123.4540	0.150	2	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	121.5355	0.545	4	121.5787	0.924	12	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	120.1530	0.372	2	121.5787	0.924	12	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Fe<6>,1|C<3>}	O(CC[5a]O)	122.0860	0.000	1	121.5787	0.924	12	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Os<6>,1|H<1>}	O(CC[5a]O)	123.0880	0.000	1	121.5787	0.924	12	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){1|Ru<6>,1|H<1>}	O(CC[5a]O)	123.0880	0.000	1	121.5787	0.924	12	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	121.4117	0.285	3	121.5787	0.924	12	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	123.0315	0.275	2	121.9432	1.271	6	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)	121.5593	1.100	3	121.9432	1.271	6	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(COO){1|H<1>}	O(CC[5a]O)	120.9180	0.000	1	121.9432	1.271	6	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	119.4973	0.587	3	119.4973	0.345	3	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	123.2060	0.000	1	123.2060	0.000	1	123.3518	2.161	253	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	124.7840	0.107	2	124.7840	0.012	2	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	122.5630	0.000	1	123.4086	4.068	5	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	123.6200	2.264	4	123.4086	4.068	5	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	125.1060	0.000	1	125.1060	0.000	1	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|C<3>,1|N<3>}	O(CC[5a]O)	123.9581	0.846	11	124.0498	0.752	12	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(COO){1|Cl<1>,1|C<3>}	O(CC[5a]O)	125.0580	0.000	1	124.0498	0.752	12	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	122.0730	0.000	1	122.6615	0.693	2	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(COO){1|H<1>}	O(CC[5a]O)	123.2500	0.000	1	122.6615	0.693	2	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.1770	1.233	2	124.0717	0.794	3	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(COO){1|O<2>,3|C<3>}	O(CC[5a]O)	123.8610	0.000	1	124.0717	0.794	3	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	124.5100	0.000	1	124.2580	2.081	4	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|C<3>}	O(CC[5a]O)	122.1860	0.000	1	124.2580	2.081	4	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	125.1680	0.481	2	124.2580	2.081	4	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	123.4162	1.288	5	123.1280	1.826	6	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)	121.6870	0.000	1	123.1280	1.826	6	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(COO){1|C<4>,2|C<3>}	O(CC[5a]O)	123.5780	0.000	1	123.5780	0.000	1	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	122.8947	0.958	3	122.8947	0.917	3	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)	124.5770	0.000	1	124.5770	0.000	1	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	126.4520	0.000	1	126.4520	0.000	1	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OC[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OC[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	126.2280	1.813	3	126.2280	3.285	3	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OCu)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OCu)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	115.5060	1.592	2	115.5060	2.536	2	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	121.4545	0.221	2	121.4545	0.049	2	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	123.3460	0.559	3	121.8128	9.325	5	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	122.5990	0.000	1	121.8128	9.325	5	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	116.4270	0.000	1	121.8128	9.325	5	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<4>}	O(CC[5a]O)	122.7170	0.000	1	122.7170	0.000	1	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(ONi)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(ONi)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	118.7550	0.000	1	118.7550	0.000	1	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(ORu)(O)	C[5a](C[5a]C[5a]O)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(ORu)(O)	C[5a](C[5a]C[5a]O)(O[5a]C[5a])(COO){1|C<3>,1|O<2>}	O(CC[5a]O)	118.9695	0.033	2	118.9695	0.001	2	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(OZn)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]O[5a])(OZn)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	117.9190	1.318	2	117.9190	1.737	2	122.9468	6.887	59	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	O(CC[5a]O)	123.7875	0.179	2	123.7875	0.032	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	124.1561	1.847	8	124.1561	3.410	8	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	125.6130	0.000	1	125.6130	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	124.2723	0.196	3	124.2413	0.030	4	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<4>,1|N<3>}	O(CC[5a]O)	124.1480	0.000	1	124.2413	0.030	4	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	125.6160	0.000	1	125.2150	0.322	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	124.8140	0.000	1	125.2150	0.322	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	123.6940	0.643	2	123.4200	0.432	3	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	122.8720	0.000	1	123.4200	0.432	3	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	124.6350	0.398	4	124.4504	0.289	5	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	123.7120	0.000	1	124.4504	0.289	5	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	123.6625	1.204	2	123.6625	1.450	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){1|C<2>,1|S<2>}	O(CC[5a]O)	123.5540	0.000	1	124.0975	0.591	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	124.6410	0.000	1	124.0975	0.591	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|C<3>}	O(CC[5a]O)	124.2420	0.000	1	125.2996	1.771	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|I<1>}	O(CC[5a]O)	124.4600	0.000	1	125.2996	1.771	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	O(CC[5a]O)	125.2265	0.049	2	125.2996	1.771	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	123.3910	0.000	1	125.2996	1.771	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	126.1633	1.332	3	125.2996	1.771	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	O(CC[5a]O)	125.4004	1.656	5	125.2996	1.771	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	126.1570	0.000	1	125.2996	1.771	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	124.7440	0.000	1	124.7440	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|Pd<4>}	O(CC[5a]O)	125.2140	0.000	1	124.3934	0.363	11	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	124.2935	0.263	4	124.3934	0.363	11	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	O(CC[5a]O)	123.8130	0.054	2	124.3934	0.363	11	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	O(CC[5a]O)	125.0640	0.000	1	124.3934	0.363	11	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	124.4163	0.890	3	124.3934	0.363	11	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	O(CC[5a]O)	124.5210	0.000	1	123.8851	0.411	9	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	124.5360	0.000	1	123.8851	0.411	9	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	124.2420	0.105	2	123.8851	0.411	9	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	123.4140	0.000	1	123.8851	0.411	9	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	122.9955	0.455	2	123.8851	0.411	9	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	124.0100	0.390	2	123.8851	0.411	9	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	125.2230	0.709	2	125.2230	0.502	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO){1|C<3>,3|C<4>}	O(CC[5a]O)	126.4250	0.000	1	126.4250	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	122.2460	0.195	2	122.1390	0.588	6	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	O(CC[5a]O)	122.0855	0.978	4	122.1390	0.588	6	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	O(CC[5a]O)	124.0857	2.581	3	124.0857	6.660	3	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO){1|O<1>,2|C<3>}	O(CC[5a]O)	125.9190	0.000	1	125.9190	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(COO){1|Pd<4>}	O(CC[5a]O)	124.6600	0.000	1	124.6600	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	123.9902	0.640	5	124.1187	1.577	15	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)	124.1830	1.502	10	124.1187	1.577	15	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	123.3010	0.000	1	124.0253	1.044	3	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	O(CC[5a]O)	124.3875	1.141	2	124.0253	1.044	3	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OCo)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OCo)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	117.1470	0.269	2	117.1470	0.072	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	121.5710	0.000	1	121.5710	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	122.7550	0.000	1	122.7550	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	123.9000	0.313	2	123.9000	0.098	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|H<1>}	O(CC[5a]O)	121.2360	0.000	1	121.5385	3.349	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	120.7786	0.427	5	121.5385	3.349	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	122.1957	2.717	6	121.5385	3.349	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	122.0220	0.000	1	121.5385	3.349	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	O(CC[5a]O)	121.2140	0.000	1	121.5385	3.349	14	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	123.9600	0.000	1	123.9600	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	O(CC[5a]O)	123.0089	1.055	10	123.1416	1.006	12	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	O(CC[5a]O)	123.8050	0.054	2	123.1416	1.006	12	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OH)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|H<1>}	O(CC[5a]O)	122.5860	0.000	1	122.5860	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	O(CC[5a]O)	115.5575	0.972	2	115.5575	0.945	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(OMn)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	117.6030	0.000	1	117.6030	0.000	1	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(ONi)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]S[5a])(ONi)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	117.9290	0.479	2	117.9290	0.230	2	123.4613	4.766	135	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a,5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a,5a]N[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a,5a]N[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO){1|N<2>,3|C<3>}	O(CC[5a]O)	122.3800	0.000	1	122.3800	0.000	1	122.3800	0.000	1	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	123.6990	1.138	2	123.6990	1.296	2	122.5314	3.931	7	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){2|H<1>}	O(CC[5a]O)	123.3200	0.000	1	123.3200	0.000	1	122.5314	3.931	7	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO){1|C<3>}	O(CC[5a]O)	121.0030	0.000	1	121.0030	0.000	1	122.5314	3.931	7	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(COO){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	O(CC[5a]O)	124.6100	0.000	1	124.6100	0.000	1	122.5314	3.931	7	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	122.3580	0.000	1	122.3580	0.000	1	122.5314	3.931	7	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(OMn)(O)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a]2)(OMn)(O)	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(COO)	O(CC[5a]O)	119.0310	0.000	1	119.0310	0.000	1	122.5314	3.931	7	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:S-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(SC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS)	O(CC[5a]S)	C(C[5a]C[5a]O[5a])(SC[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){2|H<1>}	O(CC[5a]S)	125.8080	0.000	1	125.8080	0.000	1	124.7195	2.370	2	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:S-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(SS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS)	O(CC[5a]S)	C(C[5a]C[5a]O[5a])(SS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){2|H<1>}	O(CC[5a]S)	123.6310	0.000	1	123.6310	0.000	1	124.7195	2.370	2	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:S-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(SC[6a])(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS)	O(CC[5a]S)	C(C[5a]C[5a]S[5a])(SC[6a])(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS){1|C<3>}	O(CC[5a]S)	122.2720	0.000	1	122.2720	0.000	1	120.1205	9.258	2	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:S-2:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(SCu)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS)	O(CC[5a]S)	C(C[5a]C[5a]S[5a])(SCu)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS){2|H<1>}	O(CC[5a]S)	117.9690	0.000	1	117.9690	0.000	1	120.1205	9.258	2	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:2:3:	3:	C[5a]-3:Se-2:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(SeSe)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO)	O(CC[5a]Se)	C(C[5a]C[5a]O[5a])(SeSe)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO){2|H<1>}	O(CC[5a]Se)	124.9940	0.000	1	124.9940	0.000	1	124.9940	0.000	1	123.1888	3.887	511	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO)	O(CC[5a]N)	C(C[5a]C[5,5a]C[5a])(NC[6a])(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	O(CC[5a]N)	122.6655	0.432	2	122.6655	0.187	2	122.6655	0.187	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]C[5a])(NC[6a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	O(CC[5a]N)	120.9355	1.193	2	120.9355	1.423	2	120.9355	1.423	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	O(CC[5a]N)	121.9450	0.000	1	121.9450	0.000	1	121.9450	0.000	1	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	O(CC[5a]N)	123.5540	0.000	1	123.5540	0.000	1	122.9922	4.298	8	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO){2|H<1>}	O(CC[5a]N)	124.8190	0.000	1	124.8190	0.000	1	122.9922	4.298	8	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	O(CC[5a]N)	119.3580	0.000	1	119.3580	0.000	1	122.9922	4.298	8	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	O(CC[5a]N)	120.5570	0.000	1	120.5570	0.000	1	122.9922	4.298	8	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	O(CC[5a]N)	122.3890	0.000	1	122.3890	0.000	1	122.9922	4.298	8	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	O(CC[5a]N)	124.3420	0.880	2	124.3420	0.774	2	122.9922	4.298	8	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:N-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	O(CC[5a]N)	124.5770	0.000	1	124.5770	0.000	1	122.9922	4.298	8	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)	124.1680	0.621	2	124.1680	0.385	2	124.1680	0.385	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)	123.6890	0.000	1	123.6890	0.000	1	123.6890	0.000	1	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)	125.2210	0.000	1	125.2210	0.000	1	125.3832	0.316	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.6430	0.000	1	124.6430	0.000	1	125.3832	0.316	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5a]O)	125.5505	0.558	2	125.5505	0.311	2	125.3832	0.316	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]C[5a])(OC)(O)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(CC[5a]O)	125.9510	0.000	1	125.9510	0.000	1	125.3832	0.316	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a,6]-3:C-3:	C-3:	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO){6|C<3>}	O(CC[5a]O)	122.5920	0.000	1	122.5920	0.000	1	124.6710	3.247	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a,6]-3:C-3:	C-3:	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(CC[5a]O)	125.7840	0.000	1	125.7105	0.011	2	124.6710	3.247	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a,6]-3:C-3:	C-3:	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5a]O)	125.6370	0.000	1	125.7105	0.011	2	124.6710	3.247	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]O)	125.1720	0.000	2	125.1720	0.000	2	125.4737	0.273	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5,5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)	126.0770	0.000	1	126.0770	0.000	1	125.4737	0.273	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(COO){1|S<2>,3|C<3>}	O(CC[5a]O)	125.8410	0.000	1	125.8410	0.000	1	126.3663	0.734	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)(COO){1|C<2>,1|C<4>,2|C<3>}	O(CC[5a]O)	127.3550	0.000	1	127.3550	0.000	1	126.3663	0.734	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a,5a]C[5a])(OC)(O)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	125.9030	0.000	1	125.9030	0.000	1	126.3663	0.734	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,5a]N[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,5a]N[5a])(OC)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>,2|C<3>}	O(CC[5a]O)	126.9100	0.000	2	126.9100	0.000	2	126.9100	0.000	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a,6]N[5a,6])(COO){1|N<3>,2|C<4>,3|C<3>}	O(CC[5a]O)	125.7207	0.176	3	125.7207	0.031	3	124.2857	3.091	6	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5a]O)	122.1965	0.687	2	122.1965	0.471	2	124.2857	3.091	6	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]2)(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6]C[5a,6]C[6])(COO){1|O<1>,5|C<3>}	O(CC[5a]O)	124.1590	0.000	1	124.1590	0.000	1	124.2857	3.091	6	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]N[5a,6]H)(COO){2|H<1>,3|C<4>}	O(CC[5a]O)	125.0000	0.000	1	125.0000	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]N[5a,6a]C)(COO){2|C<4>,3|C<3>}	O(CC[5a]O)	124.6490	0.000	1	124.6490	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.2810	0.000	1	125.2810	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5a]O)	123.0350	0.000	1	123.0350	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	O(CC[5a]O)	125.8140	0.000	1	125.8140	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)	124.4282	0.368	9	124.4282	0.136	9	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C[6a])(COO){1|N<3>,2|C<4>,3|C<3>}	O(CC[5a]O)	125.7030	0.000	1	125.7030	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[5a]O)	124.2160	0.000	1	124.2160	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[6a]N[5a])(COO){1|C<4>,4|C<3>}	O(CC[5a]O)	125.3110	0.000	1	125.3110	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.9770	0.000	1	124.9770	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>,2|H<1>}	O(CC[5a]O)	124.6350	0.000	1	124.6350	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]C)(COO){2|C<4>,2|H<1>}	O(CC[5a]O)	124.3690	0.981	3	124.3690	0.962	3	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]C[5a])(OC[6])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[5a]O)	124.8150	0.000	1	124.8150	0.000	1	124.6260	0.456	23	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)	124.1550	0.000	1	124.1550	0.000	1	124.1550	0.000	1	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO){1|O<1>,3|C<3>}	O(CC[5a]O)	124.0735	0.927	2	124.0735	0.859	2	123.8545	1.077	6	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5a]O)	124.9910	0.000	1	124.9910	0.000	1	123.8545	1.077	6	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5a]O)	124.0800	0.000	1	124.0800	0.000	1	123.8545	1.077	6	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5a]O)	122.9545	1.211	2	122.9545	1.467	2	123.8545	1.077	6	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)	123.9530	0.000	1	123.9605	0.000	2	123.9605	0.000	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5,5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5a]O)	123.9680	0.000	1	123.9605	0.000	2	123.9605	0.000	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)	126.8450	0.000	1	126.8450	0.000	1	125.4053	4.497	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]2)(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(COO){1|N<2>,2|H<1>,3|C<3>}	O(CC[5a]O)	126.4010	0.000	1	126.4010	0.000	1	125.4053	4.497	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]2)(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]2)(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5a]O)	122.9700	0.000	1	122.9700	0.000	1	125.4053	4.497	3	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)	123.8220	0.000	1	123.8220	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)	125.0457	0.086	3	125.0457	0.007	3	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	O(CC[5a]O)	125.7290	0.000	1	125.7290	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	O(CC[5a]O)	124.5580	0.000	1	124.5580	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	126.4150	0.000	1	126.4150	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]O)	125.7565	0.066	2	125.4671	0.632	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|O<2>,4|C<3>}	O(CC[5a]O)	125.7220	0.000	1	125.4671	0.632	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)	125.6805	0.026	2	125.4671	0.632	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){2|H<1>,4|C<3>}	O(CC[5a]O)	124.8370	1.633	2	125.4671	0.632	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)	127.0395	0.357	2	127.0395	0.128	2	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	126.5750	0.000	1	124.8904	1.697	18	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[5a]O)	126.0400	0.000	1	124.8904	1.697	18	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)	124.2600	0.000	1	124.8904	1.697	18	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]O)	124.2268	1.385	9	124.8904	1.697	18	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.4400	0.000	1	124.8904	1.697	18	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|C<4>}	O(CC[5a]O)	125.4153	0.694	3	124.8904	1.697	18	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	125.7125	1.244	2	124.8904	1.697	18	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	123.9710	0.180	3	124.3846	0.273	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.5501	0.586	7	124.3846	0.273	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	124.4120	0.473	3	124.3846	0.273	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	125.4150	0.000	1	125.4150	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)	124.1500	0.000	1	124.9136	0.211	5	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	125.2550	0.065	2	124.9136	0.211	5	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|N<2>,1|N<3>,1|O<1>}	O(CC[5a]O)	124.9540	0.143	2	124.9136	0.211	5	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(COO){3|C<3>}	O(CC[5a]O)	123.4860	0.000	1	123.4860	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	123.4610	0.000	1	123.4610	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	124.6270	1.112	2	124.6270	1.236	2	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	126.2360	0.000	1	126.3878	3.344	5	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){1|N<2>,3|C<3>}	O(CC[5a]O)	127.8550	0.000	1	126.3878	3.344	5	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)	125.9493	2.305	3	126.3878	3.344	5	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	128.7820	0.000	1	127.8625	0.903	4	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	O(CC[5a]O)	127.5560	0.889	3	127.8625	0.903	4	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)	125.7750	0.140	2	125.7750	0.020	2	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	O(CC[5a]O)	127.7257	0.593	3	127.7257	0.352	3	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(COO){1|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5a]O)	124.2790	0.000	1	124.2790	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[5a]O)	123.1920	0.000	1	124.4734	1.244	10	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.9060	0.687	8	124.4734	1.244	10	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|O<1>,1|O<2>,2|C<3>}	O(CC[5a]O)	122.2940	0.000	1	124.4734	1.244	10	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[5a]O)	123.1710	0.000	1	123.1710	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]O)	124.6745	0.558	2	125.1844	1.936	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5a]O)	124.9720	1.247	2	125.1844	1.936	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)	123.2950	0.000	1	125.1844	1.936	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){2|H<1>,4|C<3>}	O(CC[5a]O)	126.8515	0.107	2	125.1844	1.936	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	127.7960	0.000	1	125.6042	0.834	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[5a]O)	124.2140	0.000	1	125.6042	0.834	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.3766	0.594	8	125.6042	0.834	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|O<2>,3|C<3>}	O(CC[5a]O)	125.9540	0.208	2	125.6042	0.834	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	125.9230	0.000	1	125.6042	0.834	13	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)	125.2410	0.000	1	125.2410	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	124.4725	0.184	6	124.4725	0.034	6	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	126.2920	0.000	1	126.2920	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	124.7990	0.000	1	124.7990	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	127.1580	0.000	1	127.1580	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OC[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	126.4720	0.255	2	126.4720	0.065	2	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<3>,1|N<3>,2|H<1>}	O(CC[5a]O)	123.7710	0.000	1	123.7710	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|F<1>,1|H<1>,2|C<3>}	O(CC[5a]O)	123.9085	0.220	2	122.8388	0.921	8	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	122.4822	0.818	6	122.8388	0.921	8	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	120.5889	1.625	7	120.5889	2.642	7	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]C[5a])(OH)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	119.1650	0.000	1	119.1650	0.000	1	124.7856	3.264	132	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO){6|C<3>}	O(CC[5a]O)	125.7430	0.000	1	125.7430	0.000	1	125.7430	0.000	1	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O(CC[5a]O)	124.2390	0.000	1	124.2390	0.000	1	124.2498	1.775	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	125.6450	0.000	1	125.5145	0.034	2	124.2498	1.775	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.3840	0.000	1	125.5145	0.034	2	124.2498	1.775	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)	122.4010	0.000	1	122.4010	0.000	1	124.2498	1.775	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO){2|C<3>}	O(CC[5a]O)	123.5800	0.000	1	123.5800	0.000	1	124.2498	1.775	5	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5,6]N[5a])(C[5a]O[5a]C)(COO){1|C<3>,2|O<2>}	O(CC[5a]O)	123.1740	0.000	1	123.1740	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(COO){1|C<3>,1|N<3>}	O(CC[5a]O)	124.1090	0.488	2	124.1090	0.238	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	O(CC[5a]O)	125.7095	0.151	2	125.7095	0.023	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	O(CC[5a]O)	125.2290	0.000	1	125.2290	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(COO){1|B<4>,3|C<3>}	O(CC[5a]O)	125.0807	0.717	6	125.0807	0.513	6	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(COO){1|C<4>,1|N<3>,4|C<3>}	O(CC[5a]O)	124.8860	0.000	1	124.8860	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(COO){1|C<4>,5|C<3>}	O(CC[5a]O)	126.5340	0.000	1	126.5340	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO){2|C<3>,2|C<4>}	O(CC[5a]O)	124.7805	1.860	2	124.7805	3.461	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO){2|C<4>}	O(CC[5a]O)	124.3070	0.197	2	124.3070	0.039	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	123.0390	0.000	1	123.0390	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	124.4150	0.000	1	123.8340	0.456	12	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)	123.7812	0.682	11	123.8340	0.456	12	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){1|C<3>,1|N<2>}	O(CC[5a]O)	125.9210	0.000	1	125.1385	1.225	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	124.3560	0.000	1	125.1385	1.225	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(COO){4|C<3>}	O(CC[5a]O)	125.1040	0.000	1	125.1040	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO){4|C<3>}	O(CC[5a]O)	125.4550	0.000	1	125.4550	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a,6a]S)(C[5a]N[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)	124.2870	0.000	1	124.2870	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	125.0290	0.000	1	125.1297	0.126	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	124.8360	0.000	1	125.1297	0.126	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|Pd<4>,1|C<3>}	O(CC[5a]O)	125.5240	0.000	1	125.1297	0.126	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	125.3299	1.105	17	125.3017	1.400	29	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){1|C<3>,1|O<2>}	O(CC[5a]O)	125.8200	0.000	1	125.3017	1.400	29	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)	124.8245	1.027	2	125.3017	1.400	29	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(COO){2|C<4>}	O(CC[5a]O)	125.2967	1.495	9	125.3017	1.400	29	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	126.0015	0.378	2	125.4623	0.944	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){2|H<1>}	O(CC[5a]O)	124.3840	0.000	1	125.4623	0.944	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(COO){1|C<4>,1|O<1>}	O(CC[5a]O)	122.3290	0.000	1	122.3290	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)	124.5867	0.817	4	124.5867	0.668	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)	124.3490	0.000	1	124.3490	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(COO){1|C<3>}	O(CC[5a]O)	123.8220	0.000	1	123.8220	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(COO){1|C<3>}	O(CC[5a]O)	126.2798	1.614	5	126.2798	2.605	5	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|H<1>}	O(CC[5a]O)	123.5970	0.000	1	123.7575	0.052	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(COO){1|N<3>}	O(CC[5a]O)	123.9180	0.000	1	123.7575	0.052	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	O(CC[5a]O)	124.4823	1.012	10	124.4305	1.261	37	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<4>}	O(CC[5a]O)	124.3410	0.000	1	124.4305	1.261	37	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|H<1>}	O(CC[5a]O)	124.3037	0.256	3	124.4305	1.261	37	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	O(CC[5a]O)	124.5586	1.403	17	124.4305	1.261	37	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	O(CC[5a]O)	124.0595	0.820	6	124.4305	1.261	37	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]O)	125.1780	0.000	1	125.4213	0.075	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|H<1>,4|C<3>}	O(CC[5a]O)	125.5430	0.249	2	125.4213	0.075	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5a]O)	126.2012	1.071	9	126.4001	0.805	16	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[5a]O)	127.2670	0.205	3	126.4001	0.805	16	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(COO){1|Zn<5>,1|N<3>,4|C<3>}	O(CC[5a]O)	126.1975	0.102	4	126.4001	0.805	16	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,1|N<2>,4|C<3>}	O(CC[5a]O)	125.6190	0.000	1	125.4163	0.081	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)	125.5400	0.000	1	125.4163	0.081	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(COO){2|C<4>,4|C<3>}	O(CC[5a]O)	125.0900	0.000	1	125.4163	0.081	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|C<4>,4|C<3>}	O(CC[5a]O)	125.7840	0.000	1	124.6020	0.939	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){1|N<3>,4|C<3>}	O(CC[5a]O)	123.5500	0.000	1	124.6020	0.939	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(COO){5|C<3>}	O(CC[5a]O)	124.5370	0.553	2	124.6020	0.939	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	125.3064	1.065	7	125.1524	0.859	11	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.0780	0.661	3	125.1524	0.859	11	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){4|C<3>}	O(CC[5a]O)	124.2970	0.000	1	125.1524	0.859	11	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.2955	0.180	2	125.4532	0.286	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|N<2>,1|S<2>,2|C<3>}	O(CC[5a]O)	125.0080	0.000	1	125.4532	0.286	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	126.2140	0.000	1	125.4532	0.286	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO){3|C<3>}	O(CC[5a]O)	125.3420	0.000	1	125.3420	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(COO){3|C<3>}	O(CC[5a]O)	124.0380	0.819	3	124.0380	0.670	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<2>,2|C<3>}	O(CC[5a]O)	124.1780	0.000	1	123.5770	0.722	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(COO){1|C<3>,1|N<2>,1|N<3>}	O(CC[5a]O)	122.9760	0.000	1	123.5770	0.722	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(COO){3|C<3>}	O(CC[5a]O)	124.5850	0.000	1	124.5850	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]Cl)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)	125.8500	0.000	1	125.8500	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	126.2284	1.479	5	125.8894	2.530	14	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)	125.8933	1.837	6	125.8894	2.530	14	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	O(CC[5a]O)	125.3167	1.689	3	125.8894	2.530	14	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	124.6650	0.000	1	125.4215	1.145	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	126.1780	0.000	1	125.4215	1.145	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)	124.8342	1.233	5	125.0715	1.043	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	O(CC[5a]O)	125.3600	0.636	2	125.0715	1.043	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|N<3>}	O(CC[5a]O)	125.6810	0.000	1	125.0715	1.043	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	O(CC[5a]O)	124.0683	0.106	3	124.0683	0.011	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<3>}	O(CC[5a]O)	124.1460	0.000	1	124.2736	0.384	11	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	O(CC[5a]O)	123.8756	0.567	5	124.2736	0.384	11	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	O(CC[5a]O)	124.6972	0.461	5	124.2736	0.384	11	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO){1|C<3>}	O(CC[5a]O)	124.0560	0.000	1	124.0560	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO){1|Br<1>,1|H<1>}	O(CC[5a]O)	124.2550	1.063	2	124.2550	1.131	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)	124.2540	0.000	1	124.2540	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO){1|C<2>,1|C<3>}	O(CC[5a]O)	123.1090	0.000	1	123.1090	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	O(CC[5a]O)	123.0402	0.930	13	123.0402	0.866	13	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(COO){1|C<3>}	O(CC[5a]O)	123.9780	0.000	1	123.9780	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)	124.6127	1.802	3	124.5820	2.169	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)	124.4900	0.000	1	124.5820	2.169	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]N[6])(C[5a]S[5a]C)(COO){1|C<3>,2|C<4>}	O(CC[5a]O)	124.2080	0.000	1	124.2080	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)	124.0605	1.150	6	124.2684	1.268	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|O<2>,2|C<3>}	O(CC[5a]O)	124.8920	1.107	2	124.2684	1.268	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(COO){4|C<3>}	O(CC[5a]O)	123.8265	0.296	2	123.8265	0.088	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|S<2>}	O(CC[5a]O)	127.0840	0.000	1	126.5385	0.595	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]O)	125.9930	0.000	1	126.5385	0.595	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.9970	0.852	4	125.0638	0.492	6	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	125.5360	0.000	1	125.0638	0.492	6	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)	124.8590	0.000	1	125.0638	0.492	6	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)	123.6110	0.000	1	125.1554	2.607	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.8297	1.738	3	125.1554	2.607	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	126.5977	0.039	3	125.1554	2.607	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){4|C<3>}	O(CC[5a]O)	123.3500	0.000	1	125.1554	2.607	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(COO){2|C<3>,2|C<4>}	O(CC[5a]O)	125.5985	0.084	2	125.5985	0.007	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]S[5a])(COO){4|C<3>}	O(CC[5a]O)	122.3905	1.145	2	122.3905	1.311	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)	124.6077	0.741	4	124.6077	0.549	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)	126.1725	0.035	2	124.5240	2.862	6	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	O(CC[5a]O)	123.6997	1.433	4	124.5240	2.862	6	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	O(CC[5a]O)	124.3479	0.800	7	124.3479	0.640	7	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	O(CC[5a]O)	124.8140	0.473	4	124.8140	0.224	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])2(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]N[5a])2(COO){5|C<3>}	O(CC[5a]O)	125.7740	0.000	1	125.7740	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|C<2>,2|C<3>}	O(CC[5a]O)	122.7800	0.000	1	125.0717	2.697	7	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|N<3>,2|C<3>}	O(CC[5a]O)	125.2390	0.000	1	125.0717	2.697	7	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){1|S<2>,2|C<3>}	O(CC[5a]O)	126.3200	0.000	1	125.0717	2.697	7	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(COO){3|C<3>}	O(CC[5a]O)	125.2908	1.746	4	125.0717	2.697	7	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	126.0805	0.896	2	126.2967	0.542	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){3|C<3>}	O(CC[5a]O)	126.7290	0.000	1	126.2967	0.542	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(COO){3|C<3>}	O(CC[5a]O)	124.8870	0.000	1	124.8870	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)	124.7510	0.000	1	124.7510	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(COO){3|C<3>}	O(CC[5a]O)	124.0010	0.383	2	124.0010	0.147	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	124.7170	2.013	3	124.7170	4.052	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]S)(COO){3|C<3>}	O(CC[5a]O)	123.3160	0.000	1	123.3160	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)	124.5251	1.108	8	124.4857	1.088	9	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	O(CC[5a]O)	124.1700	0.000	1	124.4857	1.088	9	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO){1|C<3>}	O(CC[5a]O)	124.4017	0.487	3	124.4017	0.237	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(COO){1|C<3>}	O(CC[5a]O)	124.1540	0.000	1	124.1540	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(COO){1|H<1>}	O(CC[5a]O)	125.0320	0.000	1	125.0320	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(COO){1|C<3>}	O(CC[5a]O)	126.1820	0.000	1	126.1820	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	123.4075	0.617	2	123.4075	0.381	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	124.3020	0.000	1	124.3020	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(COO)	O(CC[5a]O)	123.4590	0.000	1	123.4590	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)2(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C)2(COO){1|H<1>}	O(CC[5a]O)	124.8015	0.839	4	124.8015	0.705	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]C)(COO){1|Cl<1>,2|C<3>}	O(CC[5a]O)	123.6405	0.257	2	123.6405	0.066	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)	123.6480	0.000	1	123.6480	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]Ni)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]Ni)(COO){1|C<4>}	O(CC[5a]O)	126.4060	0.000	1	126.4060	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	O(CC[5a]O)	124.4531	0.481	7	124.4269	0.204	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|S<4>}	O(CC[5a]O)	124.2430	0.000	1	124.4269	0.204	8	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	O(CC[5a]O)	125.6825	0.240	2	125.6825	0.057	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)2(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]H)2(COO){1|C<3>}	O(CC[5a]O)	125.1160	0.000	1	125.1160	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]S)(COO){1|H<1>}	O(CC[5a]O)	125.2250	0.000	1	125.2250	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|C<4>}	O(CC[5a]O)	124.8960	0.000	1	124.5270	0.263	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|P<4>}	O(CC[5a]O)	124.7005	0.285	2	124.5270	0.263	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]N)2(COO){1|S<4>}	O(CC[5a]O)	123.8110	0.000	1	124.5270	0.263	4	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]O)	125.7740	0.000	1	125.7740	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC)(O)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO){1|H<1>,3|C<4>}	O(CC[5a]O)	125.2250	0.000	1	125.2250	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	O(CC[5a]O)	124.5980	0.000	1	124.5980	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)	124.4077	0.425	3	124.4077	0.181	3	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OC[6])(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	O(CC[5a]O)	123.9450	0.000	1	123.9450	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(COO){1|B<4>,1|C<3>}	O(CC[5a]O)	121.4915	0.200	2	121.4915	0.040	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)	121.5680	0.000	1	121.5680	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	O(CC[5a]O)	122.1350	0.356	2	122.1350	0.127	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]O)	119.7890	0.000	1	119.7890	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(COO){2|C<3>}	O(CC[5a]O)	120.8575	0.931	2	120.8575	0.867	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)	123.6290	0.000	1	122.1088	1.225	5	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	O(CC[5a]O)	121.7287	0.819	4	122.1088	1.225	5	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	O(CC[5a]O)	121.9580	0.000	1	122.5565	0.716	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<4>}	O(CC[5a]O)	123.1550	0.000	1	122.5565	0.716	2	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]2)(OH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	O(CC[5a]O)	122.9620	0.000	1	122.9620	0.000	1	124.6489	1.861	369	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	O(CC[5a]O)	123.5440	0.805	3	123.5440	0.648	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	126.3070	0.000	1	126.3070	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|N<3>}	O(CC[5a]O)	125.2290	0.000	1	124.4747	0.793	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	124.0975	0.856	2	124.4747	0.793	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	126.0030	0.000	1	126.0030	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	O(CC[5a]O)	122.6010	0.000	1	122.6010	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO){2|C<3>}	O(CC[5a]O)	123.8480	0.000	1	123.8480	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)	125.6210	0.454	2	125.6210	0.206	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	123.8579	0.976	29	123.8579	0.953	29	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO){4|C<3>}	O(CC[5a]O)	124.4860	0.294	2	124.4860	0.087	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	O(CC[5a]O)	126.6530	0.000	1	124.2400	1.417	6	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	O(CC[5a]O)	123.7574	0.157	5	124.2400	1.417	6	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	O(CC[5a]O)	125.7195	1.392	6	125.7195	1.937	6	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	124.6499	0.335	8	124.6499	0.112	8	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO){2|C<3>}	O(CC[5a]O)	126.1250	0.000	1	126.1250	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	125.3540	0.000	1	125.3540	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	125.6050	0.000	1	125.6050	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO){2|Cl<1>,2|C<3>}	O(CC[5a]O)	125.2680	0.000	1	125.2680	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO){2|Cl<1>}	O(CC[5a]O)	124.0830	0.000	1	124.0830	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	O(CC[5a]O)	123.9570	0.310	2	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|H<1>}	O(CC[5a]O)	123.4490	0.000	1	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	123.9573	0.821	25	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	123.6412	0.863	5	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	124.6463	0.221	4	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|H<1>,1|S<4>}	O(CC[5a]O)	124.5370	0.000	1	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)	124.1715	1.282	4	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	O(CC[5a]O)	124.8894	0.912	9	124.1630	0.796	51	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	123.5570	0.000	1	123.5570	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO){1|C<4>}	O(CC[5a]O)	123.7610	0.495	2	123.7610	0.245	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	124.5170	0.000	1	125.3693	1.917	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]O)	126.9670	0.000	1	125.3693	1.917	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	124.6240	0.000	1	125.3693	1.917	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]O)	125.9130	0.000	1	125.8295	0.014	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	O(CC[5a]O)	125.7460	0.000	1	125.8295	0.014	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	123.5990	0.697	2	124.0071	0.689	14	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	123.5923	0.690	4	124.0071	0.689	14	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|Cl<1>,3|C<3>}	O(CC[5a]O)	124.6963	0.564	3	124.0071	0.689	14	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	123.9733	0.547	3	124.0071	0.689	14	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){4|C<3>}	O(CC[5a]O)	124.2620	1.797	2	124.0071	0.689	14	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5a]O)	123.4590	0.000	1	123.4590	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	126.3805	0.060	2	126.3663	0.002	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){2|Br<1>,2|C<3>}	O(CC[5a]O)	126.3380	0.000	1	126.3663	0.002	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	126.3590	1.091	4	126.4658	1.049	12	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	125.9977	0.410	4	126.4658	1.049	12	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|Ni<4>,1|C<3>}	O(CC[5a]O)	128.0760	0.174	2	126.4658	1.049	12	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	O(CC[5a]O)	126.0055	0.947	2	126.4658	1.049	12	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	124.1970	1.020	6	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|N<3>}	O(CC[5a]O)	125.7830	0.000	1	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<2>}	O(CC[5a]O)	125.1040	0.000	1	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<4>}	O(CC[5a]O)	124.4600	0.000	1	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|F<1>}	O(CC[5a]O)	124.0715	0.134	2	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	124.8150	0.492	2	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>}	O(CC[5a]O)	124.6310	0.000	1	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|O<2>}	O(CC[5a]O)	124.3835	0.084	2	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	122.8270	0.000	1	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)	124.4167	1.163	3	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)	125.2534	0.579	8	124.6359	0.761	28	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)	125.2820	1.298	22	125.2812	1.609	23	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	O(CC[5a]O)	125.2640	0.000	1	125.2812	1.609	23	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)	124.0430	0.000	1	124.0155	0.294	4	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<4>}	O(CC[5a]O)	124.0950	0.000	1	124.0155	0.294	4	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|N<3>}	O(CC[5a]O)	123.9620	0.932	2	124.0155	0.294	4	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|Br<1>,2|C<3>}	O(CC[5a]O)	122.5660	0.000	1	123.5513	1.050	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	O(CC[5a]O)	124.0440	0.802	2	123.5513	1.050	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>,2|C<4>}	O(CC[5a]O)	125.8020	0.000	1	125.8020	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	O(CC[5a]O)	125.0775	1.807	2	124.3472	1.352	5	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	123.9400	0.574	2	124.3472	1.352	5	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){2|C<4>}	O(CC[5a]O)	123.7010	0.000	1	124.3472	1.352	5	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	125.8000	0.000	1	124.2080	2.163	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){2|C<3>}	O(CC[5a]O)	123.4120	0.724	2	124.2080	2.163	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO){1|C<2>,1|H<1>}	O(CC[5a]O)	126.0050	0.000	1	126.0050	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO){5|C<3>}	O(CC[5a]O)	124.5125	0.463	2	124.5125	0.215	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO){1|C<4>,2|C<3>}	O(CC[5a]O)	122.4490	0.092	2	122.4490	0.008	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)	123.9580	0.000	1	123.9580	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	O(CC[5a]O)	123.3787	0.361	3	123.3787	0.130	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	123.4685	0.448	2	123.4685	0.200	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	124.0073	0.195	3	124.0073	0.038	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(CC[5a]O)	121.1800	0.000	1	121.1800	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)	125.3177	0.379	3	125.3177	0.144	3	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	O(CC[5a]O)	125.7510	0.000	1	125.1190	0.799	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)	124.4870	0.000	1	125.1190	0.799	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	O(CC[5a]O)	121.4560	0.000	1	121.4560	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	122.2070	0.000	1	122.2070	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	124.8385	0.333	2	124.8385	0.111	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	O(CC[5a]O)	123.9280	0.385	2	123.9280	0.148	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)	121.6430	0.000	1	121.6430	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)	124.0692	1.188	5	124.1348	1.154	6	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	O(CC[5a]O)	124.4630	0.000	1	124.1348	1.154	6	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)	121.0547	0.629	13	121.0547	0.396	13	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO){1|N<3>}	O(CC[5a]O)	116.8260	0.000	1	116.8260	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	O(CC[5a]O)	120.0330	0.000	1	119.4200	0.752	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	O(CC[5a]O)	118.8070	0.000	1	119.4200	0.752	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OMn)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OMn)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	O(CC[5a]O)	117.4500	0.000	1	117.4500	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(ONi)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(ONi)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	O(CC[5a]O)	118.1450	0.000	1	118.1450	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OOs)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Os)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OOs)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Os)(COO){1|H<1>,1|N<2>,1|N<3>}	O(CC[5a]O)	123.1980	0.000	2	123.1980	0.000	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OP)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OP)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO){2|H<1>}	O(CC[5a]O)	125.5435	0.723	2	125.5435	0.523	2	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OSr)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OSr)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	O(CC[5a]O)	115.7690	0.000	1	115.7690	0.000	1	124.1789	2.849	280	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5,5a]C[5a])(OC)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO)	O(CC[5a]O)	C(C[5a]N[5,5a]C[5a])(OC)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[5a]O)	124.4680	0.000	1	124.4680	0.000	1	124.4680	0.000	1	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]O)	124.4510	0.000	1	124.4510	0.000	1	123.8055	0.833	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)	123.1600	0.000	1	123.1600	0.000	1	123.8055	0.833	2	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	O(CC[5a]O)	127.1440	0.000	1	127.1440	0.000	1	125.8901	0.817	9	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]O)	125.5370	0.098	2	125.5370	0.010	2	125.8901	0.817	9	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5a]O)	125.4470	0.000	1	125.6823	0.042	3	125.8901	0.817	9	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	O(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,3|C<3>,3|H<1>}	O(CC[5a]O)	125.8000	0.023	2	125.6823	0.042	3	125.8901	0.817	9	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[5a]O)	126.1410	0.000	1	126.7145	0.658	2	125.8901	0.817	9	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	O(CC[5a]O)	127.2880	0.000	1	126.7145	0.658	2	125.8901	0.817	9	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]O)	124.3170	0.000	1	124.3170	0.000	1	125.8901	0.817	9	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	125.2330	0.000	1	125.2330	0.000	1	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	123.7030	0.000	1	123.7030	0.000	1	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]O)	125.4270	0.000	1	125.2394	1.388	5	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	124.8810	0.000	1	125.2394	1.388	5	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	O(CC[5a]O)	126.7880	0.000	1	125.2394	1.388	5	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	125.5610	0.000	1	125.2394	1.388	5	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)	123.5400	0.000	1	125.2394	1.388	5	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	126.6070	0.000	1	126.3247	0.072	3	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	126.1835	0.159	2	126.3247	0.072	3	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,2|C<3>,2|N<2>}	O(CC[5a]O)	125.5020	0.000	1	125.1400	0.262	2	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	O(CC[5a]O)	124.7780	0.000	1	125.1400	0.262	2	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	123.6930	0.000	1	123.6930	0.000	1	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO){3|C<3>}	O(CC[5a]O)	127.5590	0.000	1	127.5590	0.000	1	125.4028	1.482	14	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	O(CC[5a]O)	125.8090	0.000	1	125.8090	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	O(CC[5a]O)	123.0030	0.000	1	123.0030	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	O(CC[5a]O)	123.6350	0.000	1	124.4905	2.279	4	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	123.7880	0.089	2	124.4905	2.279	4	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	O(CC[5a]O)	126.7510	0.000	1	124.4905	2.279	4	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO){1|H<1>,3|C<3>}	O(CC[5a]O)	121.6680	0.000	1	121.6680	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){3|C<3>}	O(CC[5a]O)	125.2170	0.000	1	125.2170	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	124.9310	0.676	4	124.9310	0.457	4	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	124.4285	0.199	2	124.4285	0.039	2	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	O(CC[5a]O)	123.9140	1.382	2	123.9140	1.909	2	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,2|C<3>}	O(CC[5a]O)	121.2470	0.000	1	121.2470	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|N<2>}	O(CC[5a]O)	125.0820	0.000	1	123.0385	8.352	2	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){3|C<3>}	O(CC[5a]O)	120.9950	0.000	1	123.0385	8.352	2	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){2|C<3>}	O(CC[5a]O)	122.8540	0.008	2	122.8540	0.000	2	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5a]O)	123.0980	0.000	1	123.2815	0.067	2	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|H<1>,2|C<4>}	O(CC[5a]O)	123.4650	0.000	1	123.2815	0.067	2	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	O(CC[5a]O)	124.1180	0.000	1	124.1180	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OCo)(O)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OCo)(O)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)	119.5510	0.000	1	119.5510	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OCu)(O)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OCu)(O)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(COO){1|C<3>}	O(CC[5a]O)	121.8440	0.000	1	121.8440	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OFe)(O)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OFe)(O)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]C)(COO){1|C<3>}	O(CC[5a]O)	118.3780	0.000	1	118.3780	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|N<2>}	O(CC[5a]O)	124.4430	0.000	1	124.4430	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OOs)(O)	C[5a](N[5a]C[5a]Os)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OOs)(O)	C[5a](N[5a]C[5a]Os)(C[5a]N[5a]C)(COO){1|H<1>}	O(CC[5a]O)	120.5090	0.000	1	120.5090	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(OPd)(O)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(OPd)(O)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(COO){1|C<3>,1|C<4>}	O(CC[5a]O)	120.0540	0.000	1	120.0540	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:O-2:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(ORu)(O)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]C)(COO)	O(CC[5a]O)	C(C[5a]C[5a]N[5a])(ORu)(O)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]C)(COO){1|H<1>}	O(CC[5a]O)	119.9690	0.000	1	119.9690	0.000	1	123.1784	4.233	31	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:2:1:	3:3:3:	3:	C[5a]-3:S-2:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(SC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS)	O(CC[5a]S)	C(C[5a]C[5a]2)(SC)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS){1|H<1>,3|C<3>}	O(CC[5a]S)	125.1870	0.000	1	125.1870	0.000	1	125.1870	0.000	1	124.4745	2.591	918	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CCH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CCH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	118.4570	2.083	2	118.4570	4.339	2	119.6670	6.562	3	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]O)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	122.0870	0.000	1	122.0870	0.000	1	119.6670	6.562	3	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	116.7370	0.000	1	116.7370	0.000	1	116.7370	0.000	1	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	117.2760	0.000	1	117.2760	0.000	1	117.7275	0.408	2	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	118.1790	0.000	1	118.1790	0.000	1	117.7275	0.408	2	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	O(CC[5a]C[6a])	118.6370	0.000	1	118.6370	0.000	1	120.6465	2.530	6	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CC[6a]O){1|C<3>,1|C<4>}	O(CC[5a]C[6a])	121.5535	0.949	4	121.5535	0.901	4	120.6465	2.530	6	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	119.0280	0.000	1	119.0280	0.000	1	120.6465	2.530	6	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	122.0603	0.174	3	122.0603	0.030	3	121.2411	1.473	15	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	119.6173	0.493	3	120.0010	0.751	4	121.2411	1.473	15	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.1520	0.000	1	120.0010	0.751	4	121.2411	1.473	15	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){1|H<1>,1|N<3>}	O(CC[5a]N)	121.5570	0.000	1	121.5540	1.337	8	121.2411	1.473	15	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.5536	1.249	7	121.5540	1.337	8	121.2411	1.473	15	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)	121.1480	0.000	1	121.1480	0.000	1	120.5243	0.475	7	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO){1|C<3>}	O(CC[5a]N)	120.9040	0.000	1	120.5712	0.429	5	120.5243	0.475	7	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]O[5a])(NCH)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO){1|C<4>}	O(CC[5a]N)	120.4880	0.725	4	120.5712	0.429	5	120.5243	0.475	7	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(NC[6a]H)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]O[5a])(NC[6a]H)(O)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CNO){1|N<3>}	O(CC[5a]N)	119.6660	0.000	1	119.6660	0.000	1	120.5243	0.475	7	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]S[5a])(NCH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)	119.6290	0.000	1	119.6290	0.000	1	119.6290	0.000	1	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	2:2:3:	3:	C[5a]-3:N[6]-3:O-1:	N[5a]-2:O[5a]-2:C-3:	C-3:	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[6]O)	O(CC[5a]N[6])	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(O)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CN[6]O){2|C<3>}	O(CC[5a]N[6])	117.3360	0.000	1	117.3360	0.000	1	117.3360	0.000	1	120.3979	2.858	36	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){2|C<3>}	O(CC[5a]C)	118.8400	0.000	1	118.8400	0.000	1	120.0197	1.064	12	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO){2|C<4>}	O(CC[5a]C)	118.3170	0.400	2	118.3170	0.160	2	120.0197	1.064	12	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	O(CC[5a]C)	120.3836	0.585	5	120.5291	0.253	9	120.0197	1.064	12	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<4>}	O(CC[5a]C)	120.7110	0.371	4	120.5291	0.253	9	120.0197	1.064	12	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	123.3080	0.000	1	123.3080	0.000	1	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.2287	2.339	3	120.2287	5.471	3	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	120.7700	1.312	2	120.7700	1.722	2	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	119.7228	2.118	18	119.7228	4.487	18	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<3>,1|C<4>}	O(CC[5a]C)	120.5180	0.000	1	120.5180	0.000	1	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	118.5675	0.549	2	118.5675	0.302	2	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	116.2480	0.000	1	116.2480	0.000	1	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	122.4870	0.000	1	123.5630	2.316	2	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	124.6390	0.000	1	123.5630	2.316	2	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.7170	0.000	1	122.7170	0.000	1	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.8585	0.590	4	122.8585	0.348	4	120.4492	5.386	35	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCC)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	124.1575	1.167	2	124.1575	1.363	2	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	117.8448	0.479	20	117.8448	0.230	20	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	O(CC[5a]C)	119.4650	0.000	1	120.2080	0.416	3	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.5795	0.059	2	120.2080	0.416	3	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO){1|N<3>,3|C<3>}	O(CC[5a]C)	116.3800	0.000	1	116.3800	0.000	1	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	O(CC[5a]C)	120.0447	1.054	9	120.0654	0.669	37	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Cl<1>,1|H<1>}	O(CC[5a]C)	119.7188	0.411	6	120.0654	0.669	37	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|H<1>,1|I<1>}	O(CC[5a]C)	120.4260	0.286	2	120.0654	0.669	37	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.1426	0.832	20	120.0654	0.669	37	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	123.2120	0.313	2	123.2120	0.098	2	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.5970	0.767	2	120.5970	0.588	2	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	119.6850	0.000	1	119.6850	0.000	1	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	O(CC[5a]C)	122.6888	0.315	6	122.6307	0.106	7	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.2820	0.000	1	122.6307	0.106	7	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	121.3440	0.000	1	121.3440	0.000	1	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	O(CC[5a]C)	122.1995	0.046	2	122.2474	0.024	5	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	O(CC[5a]C)	122.1875	0.192	2	122.2474	0.024	5	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.4630	0.000	1	122.2474	0.024	5	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	118.7840	0.000	1	118.7840	0.000	1	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	116.4175	0.474	2	116.4175	0.225	2	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CHP)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHP)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	118.0920	0.000	1	118.0920	0.000	1	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CNO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.6630	0.000	1	122.6630	0.000	1	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CN[5]Se)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.4320	0.000	1	122.4320	0.000	1	119.9740	3.649	87	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CCH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	119.5375	0.187	2	119.5375	0.035	2	121.4855	5.123	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	123.7110	0.000	1	123.7110	0.000	1	121.4855	5.123	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CHN)(O)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CHN)(O)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	123.1560	0.000	1	123.1560	0.000	1	121.4855	5.123	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	O(CC[5a]C[5])	115.3860	0.000	1	115.3860	0.000	1	117.1320	6.097	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){1|C<3>,1|H<1>}	O(CC[5a]C[5])	118.8780	0.000	1	118.8780	0.000	1	117.1320	6.097	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CC[5a]O){1|C<4>,1|N<3>,2|C<3>}	O(CC[5a]2)	121.1310	0.000	1	121.1310	0.000	1	119.1887	4.437	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(CC[5a]O){1|Fe<10>,1|H<1>,2|C<4>}	O(CC[5a]2)	119.9020	0.000	1	119.9020	0.000	1	119.1887	4.437	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[5a]O){1|C<4>,2|C<3>}	O(CC[5a]2)	119.5200	0.000	1	119.5200	0.000	1	119.1887	4.437	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5a]O){1|C<3>}	O(CC[5a]2)	116.2020	0.000	1	116.2020	0.000	1	119.1887	4.437	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	121.0430	0.000	1	121.0430	0.000	1	120.1314	0.815	5	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	119.9685	0.588	2	119.9685	0.345	2	120.1314	0.815	5	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	118.8740	0.000	1	118.8740	0.000	1	120.1314	0.815	5	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])2(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]O[5a])2(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5a]O){2|C<3>}	O(CC[5a]2)	120.8030	0.000	1	120.8030	0.000	1	120.1314	0.815	5	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	121.6830	0.000	1	121.6830	0.000	1	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	120.6220	0.000	1	120.6220	0.000	1	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|N<3>}	O(CC[5a]2)	121.0520	0.000	1	121.0520	0.000	1	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	121.1297	1.356	3	121.1297	1.839	3	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	120.0500	1.105	5	120.0500	1.221	5	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O){2|C<3>}	O(CC[5a]2)	120.5840	0.000	1	120.5840	0.000	1	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O){1|S<2>,3|C<3>}	O(CC[5a]2)	122.0221	0.708	8	122.0221	0.501	8	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O){1|N<3>,3|C<3>}	O(CC[5a]2)	119.1180	0.000	1	119.1180	0.000	1	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O){2|C<3>}	O(CC[5a]2)	120.0897	1.497	3	120.0897	2.240	3	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O){2|C<3>,2|H<1>}	O(CC[5a]2)	119.7095	0.175	2	119.7095	0.031	2	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|H<1>}	O(CC[5a]2)	120.1660	0.000	1	120.0292	0.608	4	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])2(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	119.9837	0.948	3	120.0292	0.608	4	120.7560	1.498	30	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|H<1>}	O(CC[5a]2)	119.3970	0.000	1	119.3970	0.000	1	121.5396	1.442	5	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)2(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	O(CC[5a]2)	C(C[5a]N[5a]2)2(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|C<3>}	O(CC[5a]2)	122.0753	0.098	4	122.0753	0.010	4	121.5396	1.442	5	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6]C[5,6]C[6])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]O[5a])(C[6]C[5,6]C[6])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]O){2|H<1>}	O(CC[5a]C[6])	114.6020	0.000	1	114.6020	0.000	1	114.6020	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	O(CC[5a]C[6])	120.4480	0.000	1	120.4480	0.000	1	120.4480	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5,5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5,5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5,5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|C<3>}	O(CC[5a]C[6a])	117.6370	0.428	4	117.6370	0.184	4	117.6370	0.184	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){1|H<1>,2|C<4>}	O(CC[5a]C[6a])	117.0710	0.000	1	119.1465	8.615	2	119.1465	8.615	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(CC[6a]O){3|C<4>}	O(CC[5a]C[6a])	121.2220	0.000	1	119.1465	8.615	2	119.1465	8.615	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[5a]C[6a])	116.7990	0.000	1	116.7990	0.000	1	116.7990	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	120.5705	0.292	2	120.5705	0.085	2	120.8617	0.297	3	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	121.4440	0.000	1	121.4440	0.000	1	120.8617	0.297	3	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CC[6a]O){1|H<1>,2|C<3>}	O(CC[5a]C[6a])	114.2220	0.000	1	114.2220	0.000	1	114.2220	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O){1|H<1>,1|P<4>,2|C<3>}	O(CC[5a]C[6a])	118.2020	0.000	1	119.5035	3.388	2	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	120.8050	0.000	1	119.5035	3.388	2	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	116.5730	0.000	1	116.5730	0.000	1	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	115.2630	0.000	1	116.6137	1.691	3	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<4>}	O(CC[5a]C[6a])	117.2890	0.803	2	116.6137	1.691	3	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	116.9070	0.000	1	116.9070	0.000	1	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O){1|C<4>,3|C<3>}	O(CC[5a]C[6a])	120.1350	0.000	1	119.4675	0.891	2	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]O){1|H<1>,1|S<2>,2|C<3>}	O(CC[5a]C[6a])	118.8000	0.000	1	119.4675	0.891	2	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){1|C<4>,2|C<3>}	O(CC[5a]C[6a])	118.3377	0.524	4	119.3049	1.256	14	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	119.6918	1.068	10	119.3049	1.256	14	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	119.4270	0.000	1	119.4270	0.000	1	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	120.1816	0.960	5	120.1816	0.922	5	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|O<2>}	O(CC[5a]C[6a])	119.3660	0.000	1	119.3660	0.000	1	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	117.7260	0.000	2	116.2327	1.389	6	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[6a]O){1|H<1>}	O(CC[5a]C[6a])	115.4860	0.293	4	116.2327	1.389	6	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	117.9170	0.000	1	117.5887	0.110	3	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<4>}	O(CC[5a]C[6a])	117.4245	0.240	2	117.5887	0.110	3	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a])(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	116.3070	0.000	1	116.3070	0.000	1	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]O)(N[5a]S[5a])(CC[6a]O)	O(CC[5a]C[6a])	118.1560	0.543	4	118.1560	0.295	4	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]S)(N[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	116.2360	0.513	2	116.2360	0.264	2	118.3217	2.867	46	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	114.8070	0.000	1	114.8070	0.000	1	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	117.1163	1.822	3	117.1163	3.321	3	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	120.3590	0.064	2	120.3590	0.004	2	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	117.3930	1.407	3	117.3930	1.980	3	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	115.3138	0.831	6	115.3138	0.690	6	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[6a]O){1|H<1>}	O(CC[5a]C[6a])	118.8930	0.000	1	118.8930	0.000	1	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|C<4>}	O(CC[5a]C[6a])	120.6260	0.000	1	119.4601	5.051	7	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|N<3>}	O(CC[5a]C[6a])	118.1780	1.078	2	119.4601	5.051	7	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|S<2>}	O(CC[5a]C[6a])	118.8710	2.591	3	119.4601	5.051	7	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){2|H<1>}	O(CC[5a]C[6a])	122.6260	0.000	1	119.4601	5.051	7	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	122.0130	0.000	1	122.0130	0.000	1	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	119.4670	0.000	1	119.4670	0.000	1	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(CC[6a]O){1|C<4>,3|C<3>}	O(CC[5a]C[6a])	120.2500	0.000	1	120.2500	0.000	1	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]S[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]S[6a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){2|H<1>}	O(CC[5a]C[6a])	119.4580	0.000	1	119.4580	0.000	1	118.0459	5.905	27	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O){1|N<3>,3|C<3>}	O(CC[5a]C[6a])	119.3040	1.278	2	119.3040	1.634	2	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<3>}	O(CC[5a]C[6a])	120.2160	0.000	1	119.6937	2.535	7	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	O(CC[5a]C[6a])	119.6067	1.726	6	119.6937	2.535	7	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){1|C<3>,1|C<4>}	O(CC[5a]C[6a])	118.9530	0.000	1	120.8950	3.335	3	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	121.8660	1.007	2	120.8950	3.335	3	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	118.9644	0.914	5	118.9644	0.835	5	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O){1|Fe<10>,2|C<3>,2|C<4>}	O(CC[5a]C[6a])	117.7700	0.000	1	117.7700	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	118.5070	0.000	1	118.5070	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	118.3750	0.000	1	118.3750	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|N<2>,1|N<3>,1|S<2>}	O(CC[5a]C[6a])	120.0310	0.000	1	120.0310	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	119.6660	0.000	1	119.6660	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	119.5503	0.098	3	120.8654	1.620	10	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){2|H<1>}	O(CC[5a]C[6a])	121.4290	1.091	7	120.8654	1.620	10	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O){1|S<4>}	O(CC[5a]C[6a])	117.8260	0.000	1	117.8260	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|S<2>}	O(CC[5a]C[6a])	120.4980	0.000	1	120.7625	0.140	2	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>,1|S<4>}	O(CC[5a]C[6a])	121.0270	0.000	1	120.7625	0.140	2	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O){1|N<3>,2|C<3>}	O(CC[5a]C[6a])	119.5840	0.000	1	119.5840	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<2>}	O(CC[5a]C[6a])	119.6620	0.197	2	119.6620	0.039	2	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O){1|N<3>}	O(CC[5a]C[6a])	120.8327	0.342	3	120.8327	0.117	3	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	118.0840	0.000	1	118.0840	0.000	1	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>}	O(CC[5a]C[6a])	121.0850	0.174	2	121.0850	0.030	2	119.9542	1.931	44	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[5a]C[6a])	120.4370	0.000	1	120.4370	0.000	1	120.4370	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,1|I<1>,2|C<3>}	O(CC[5a]C[6a])	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	118.5378	0.589	4	118.5378	0.347	4	119.2284	2.107	7	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	118.4450	0.000	1	120.3140	6.986	2	119.2284	2.107	7	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){2|H<1>}	O(CC[5a]C[6a])	122.1830	0.000	1	120.3140	6.986	2	119.2284	2.107	7	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	119.8200	0.000	1	119.8200	0.000	1	119.2284	2.107	7	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(NDD)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]N[5a])(NDD)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){1|D<1>,1|H<1>,2|C<4>}	O(CC[5a]N)	120.6380	0.000	1	120.6380	0.000	1	119.6602	0.204	18	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CNO){1|C<4>,2|C<3>,2|H<1>}	O(CC[5a]N)	119.7500	0.000	1	119.7500	0.000	1	119.6602	0.204	18	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]N[5a])(NHH)(O)	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CNO){2|C<4>,2|H<1>}	O(CC[5a]N)	119.5934	0.403	16	119.5934	0.162	16	119.6602	0.204	18	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NCC)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]N)	118.3690	0.000	1	118.3690	0.000	1	120.5226	0.771	16	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]N)	120.4010	0.414	3	120.4010	0.171	3	120.5226	0.771	16	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NC[6]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]N)	120.6137	0.320	4	120.6137	0.103	4	120.5226	0.771	16	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(NHH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]N[5a])(NHH)(O)	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(CNO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]N)	120.7918	0.896	8	120.7918	0.802	8	120.5226	0.771	16	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CNO){1|S<2>,2|C<3>}	O(CC[5a]N)	118.6315	0.238	2	118.6315	0.057	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	118.2630	0.372	2	118.2630	0.138	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	O(CC[5a]N)	121.8870	0.000	1	121.8870	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	O(CC[5a]N)	121.2300	0.000	1	120.9603	0.793	6	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	121.0213	1.066	3	120.9603	0.793	6	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	120.7340	1.228	2	120.9603	0.793	6	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]N)	121.9750	0.611	2	121.9750	0.373	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	O(CC[5a]N)	122.2057	1.097	8	122.2057	1.204	8	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	O(CC[5a]N)	120.7780	0.000	1	121.5910	1.322	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|Mn<6>}	O(CC[5a]N)	122.4040	0.000	1	121.5910	1.322	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CNO){1|C<3>}	O(CC[5a]N)	120.0670	0.000	1	120.0670	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	O(CC[5a]N)	121.8758	0.856	35	121.8857	0.694	37	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|N<3>}	O(CC[5a]N)	122.0590	0.011	2	121.8857	0.694	37	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	122.2690	0.000	1	122.2690	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	O(CC[5a]N)	121.4207	0.486	3	121.3036	0.176	5	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.1280	0.362	2	121.3036	0.176	5	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO){1|C<4>}	O(CC[5a]N)	121.7160	0.000	1	121.7160	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CNO){3|C<3>}	O(CC[5a]N)	122.8710	0.000	1	122.8710	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){2|C<4>}	O(CC[5a]N)	123.4760	0.000	1	123.4760	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|O<2>}	O(CC[5a]N)	120.6190	0.000	1	120.6190	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C[3])(N[5a]N[5a])(CNO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5a]N)	122.9460	0.000	1	122.9460	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<3>,1|C<4>}	O(CC[5a]N)	120.4715	0.281	2	120.4715	0.079	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<4>}	O(CC[5a]N)	121.4450	0.000	1	120.3900	2.226	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|H<1>}	O(CC[5a]N)	119.3350	0.000	1	120.3900	2.226	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	120.5390	0.559	5	120.5390	0.313	5	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CNO){1|C<4>}	O(CC[5a]N)	120.0340	0.000	1	120.0340	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<3>}	O(CC[5a]N)	120.6430	0.000	1	120.6430	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	122.4800	0.000	1	122.4800	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	121.4325	0.598	6	121.7245	0.548	8	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	122.6005	0.028	2	121.7245	0.548	8	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|C<3>}	O(CC[5a]N)	122.9510	0.392	9	122.2577	1.031	14	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CNO){1|N<3>}	O(CC[5a]N)	121.0098	0.127	5	122.2577	1.031	14	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]N[5a]N)(N[5a]S[5a])(CNO)	O(CC[5a]N)	121.7090	0.000	1	121.7090	0.000	1	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN[6]H)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CNO){2|C<3>}	O(CC[5a]N)	119.8375	0.554	2	119.8375	0.307	2	121.5673	1.375	109	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO){2|C<3>,2|H<1>}	O(CC[5a]N)	118.5190	0.000	1	118.5190	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.5480	0.000	1	121.5480	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	O(CC[5a]N)	116.3480	0.000	1	116.3480	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	119.0670	0.000	1	119.0670	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CNO){1|C<4>}	O(CC[5a]N)	117.7960	0.000	1	117.7960	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	121.4830	0.000	1	121.6250	1.349	26	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.6306	1.185	25	121.6250	1.349	26	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	O(CC[5a]N)	120.6910	0.000	1	120.6910	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CNO){1|C<3>}	O(CC[5a]N)	120.4870	0.000	1	120.4870	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[3x6]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[3x6]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	120.7880	0.000	1	120.7880	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	120.3600	0.000	1	120.3600	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.9270	0.000	1	121.9270	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CNO){4|C<3>}	O(CC[5a]N)	121.7120	0.639	2	121.7120	0.409	2	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	120.2709	1.073	8	120.2709	1.152	8	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]P)(O[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]P)(O[5a]N[5a])(CNO){1|C<4>}	O(CC[5a]N)	118.7590	0.000	1	118.7590	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)	120.1880	0.000	1	120.1880	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	O(CC[5a]N)	119.6247	0.781	3	119.6247	0.610	3	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)	122.0452	0.714	5	122.0452	0.510	5	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)	121.2920	0.000	1	121.2920	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	121.4120	0.000	1	121.4388	1.386	34	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.4396	1.195	33	121.4388	1.386	34	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(NHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]O[5a])(NHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)	123.2740	0.000	1	123.2740	0.000	1	121.1620	1.941	92	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO){1|C<3>,1|S<2>}	O(CC[5a]N)	117.4845	0.029	2	117.4845	0.001	2	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	O(CC[5a]N)	119.8885	0.571	2	119.8885	0.326	2	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	O(CC[5a]N)	119.7705	0.561	2	119.7705	0.314	2	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){1|C<2>,1|N<3>,2|C<3>}	O(CC[5a]N)	121.2630	0.335	2	120.3252	1.372	4	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|C<4>}	O(CC[5a]N)	118.8950	0.000	1	120.3252	1.372	4	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|H<1>}	O(CC[5a]N)	119.8800	0.000	1	120.3252	1.372	4	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	O(CC[5a]N)	120.1872	1.364	14	120.9411	1.489	42	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	120.2182	0.743	6	120.9411	1.489	42	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|Cl<1>,1|H<1>}	O(CC[5a]N)	120.2040	0.362	2	120.9411	1.489	42	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.7594	0.664	20	120.9411	1.489	42	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NCN)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NCN)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	O(CC[5a]N)	119.1920	0.000	1	119.1920	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[5a]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	123.4410	0.000	1	123.4410	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6]C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	119.8120	0.000	1	119.8120	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	121.6545	0.437	4	121.6545	0.191	4	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO){2|C<3>}	O(CC[5a]N)	119.5725	0.764	2	119.5725	0.584	2	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	O(CC[5a]N)	121.3367	0.895	3	121.3367	0.801	3	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.0980	0.000	1	121.0980	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){4|C<3>}	O(CC[5a]N)	120.7585	1.694	6	120.7585	2.868	6	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	120.0318	0.439	4	120.7999	0.819	9	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.4144	0.657	5	120.7999	0.819	9	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.4360	0.000	1	121.4360	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	120.6440	0.000	1	120.6440	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	O(CC[5a]N)	120.4190	0.000	1	120.4190	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	O(CC[5a]N)	119.9410	0.000	1	119.9410	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	120.0677	0.879	3	120.0677	0.773	3	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHH)(O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO){1|O<1>}	O(CC[5a]N)	119.3695	4.819	2	119.3695	23.222	2	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	O(CC[5a]N)	121.5035	0.301	2	121.7317	0.201	3	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	122.1880	0.000	1	121.7317	0.201	3	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	120.7110	0.000	1	120.7110	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.3041	1.366	29	121.3041	1.867	29	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO){1|C<3>,1|O<2>}	O(CC[5a]N)	121.3010	0.000	1	121.3010	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NHN)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO){1|H<1>}	O(CC[5a]N)	121.8140	0.000	1	121.8140	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]S[5a])(NN[5]H)(O)	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	O(CC[5a]N)	122.0710	0.000	1	122.0710	0.000	1	120.8838	1.862	125	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	O(CC[5a]N)	122.8540	0.000	1	122.8540	0.000	1	121.4145	0.488	11	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.4720	0.276	2	121.4720	0.076	2	121.4145	0.488	11	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	O(CC[5a]N)	121.5478	0.455	5	121.5478	0.207	5	121.4145	0.488	11	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<2>}	O(CC[5a]N)	120.8045	0.257	2	120.8045	0.066	2	121.4145	0.488	11	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO){1|N<3>}	O(CC[5a]N)	120.4140	0.000	1	120.4140	0.000	1	121.4145	0.488	11	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a,6a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a,6a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O){1|H<1>,3|C<3>}	O(CC[5a]N[5])	121.0250	0.000	1	121.0250	0.000	1	121.0250	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O){1|B<4>,1|H<1>}	O(CC[5a]N[5])	119.9990	0.911	3	119.9990	0.831	3	119.9990	0.831	3	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	118.5765	1.801	2	118.5765	3.244	2	120.6737	8.750	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	122.7710	2.326	2	122.7710	5.412	2	120.6737	8.750	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O){2|C<3>}	O(CC[5a]N[5])	118.2675	0.086	2	118.2675	0.007	2	120.1243	8.982	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	124.5450	0.000	1	124.5450	0.000	1	120.1243	8.982	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	119.4170	0.000	1	119.4170	0.000	1	120.1243	8.982	4	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[5]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	118.8920	0.000	1	118.8920	0.000	1	118.8920	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){2|C<3>}	O(CC[5a]N[6])	117.5432	1.360	5	117.5432	1.849	5	117.5432	1.849	5	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CN[6]O){3|C<3>}	O(CC[5a]N[6])	117.9730	0.000	1	117.9730	0.000	1	117.7295	0.119	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O){2|H<1>}	O(CC[5a]N[6])	117.4860	0.000	1	117.4860	0.000	1	117.7295	0.119	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O){2|H<1>}	O(CC[5a]N[6])	119.0710	0.119	2	119.0710	0.014	2	119.0710	0.014	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	C[5a]-3:N[6a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O)	O(CC[5a]N[6a])	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O){2|H<1>}	O(CC[5a]N[6a])	126.5210	0.000	1	126.5210	0.000	1	126.5210	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	N[5]-3:C[5a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	120.4960	0.000	1	120.4960	0.000	1	121.6570	2.696	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	N[5]-3:C[5a]-3:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	122.8180	0.000	1	122.8180	0.000	1	121.6570	2.696	2	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:2:3:	3:	N[5]-3:C[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	O(CC[5a]N[5])	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){2|H<1>}	O(CC[5a]N[5])	124.3190	0.000	1	124.3190	0.000	1	124.3190	0.000	1	120.3962	3.541	720	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5,5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(CCO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]C)	121.5270	0.000	1	121.5270	0.000	1	121.5270	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	122.0640	0.000	1	120.6425	4.041	2	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	119.2210	0.000	1	120.6425	4.041	2	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C)	121.4120	0.000	1	121.4120	0.000	1	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	119.9040	0.000	1	119.9040	0.000	1	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCS)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	121.4830	0.000	1	121.4830	0.000	1	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	119.7670	0.000	1	119.7670	0.000	1	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	124.7720	0.000	1	124.3415	0.371	2	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	123.9110	0.000	1	124.3415	0.371	2	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	122.8655	0.920	6	123.5892	1.355	12	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]C)	125.8000	0.000	1	123.5892	1.355	12	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CNO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	124.0156	0.658	5	123.5892	1.355	12	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C)	122.6375	0.197	2	122.6375	0.039	2	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(COO)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	122.8490	0.000	1	122.8490	0.000	1	122.7708	2.826	23	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	118.5380	0.000	1	118.5380	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO){1|C<4>}	O(CC[5a]C)	121.1903	0.630	6	121.1903	0.397	6	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	119.9935	0.852	4	119.9935	0.727	4	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	O(CC[5a]C)	115.8318	0.638	5	115.8318	0.407	5	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCO){1|C<3>}	O(CC[5a]C)	116.8150	0.000	1	116.8150	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCH)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	O(CC[5a]C)	118.3770	1.079	6	118.3770	1.164	6	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	120.8870	0.000	1	120.8870	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[6a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	122.3350	0.000	1	122.3350	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CN[5a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CN[5a]C)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	122.9010	0.000	1	122.9010	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|S<2>,3|C<3>}	O(CC[5a]C)	122.6680	0.000	1	122.6680	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO){2|C<3>}	O(CC[5a]C)	123.9180	0.000	1	123.9180	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(COO)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO){1|C<3>}	O(CC[5a]C)	123.0770	0.000	1	123.0770	0.000	1	119.5750	6.301	29	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	O(CC[5a]C)	115.9825	0.508	2	115.9825	0.258	2	121.4014	8.218	14	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	118.8000	0.000	1	118.8000	0.000	1	121.4014	8.218	14	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	O(CC[5a]C)	121.2792	0.780	5	121.2792	0.608	5	121.4014	8.218	14	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	O(CC[5a]C)	125.7020	0.000	1	125.7020	0.000	1	121.4014	8.218	14	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	O(CC[5a]C)	122.5770	0.000	1	122.5770	0.000	1	121.4014	8.218	14	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	O(CC[5a]C)	123.9340	0.000	1	123.9340	0.000	1	121.4014	8.218	14	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(COO)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(COO)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO){2|C<3>}	O(CC[5a]C)	123.4150	0.244	3	123.4150	0.059	3	121.4014	8.218	14	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5,5a]C[5a])(COO)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]N[5,5a]C[5a])(COO)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]C)	123.3710	0.000	1	123.3710	0.000	1	123.3710	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,2|C<3>}	O(CC[5a]C)	121.1243	0.510	3	121.1243	0.260	3	122.0490	3.593	4	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,4|C<3>}	O(CC[5a]C)	124.8230	0.000	1	124.8230	0.000	1	122.0490	3.593	4	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CBrC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	O(CC[5a]C)	118.5930	0.000	1	118.5930	0.000	1	119.9910	2.821	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO){2|C<3>,2|N<2>}	O(CC[5a]C)	119.5260	0.000	1	119.5260	0.000	1	119.9910	2.821	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	O(CC[5a]C)	121.8540	0.000	1	121.8540	0.000	1	119.9910	2.821	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O){1|C<3>,1|H<1>}	O(CC[5a]C[5])	118.1890	0.000	1	118.1890	0.000	1	118.1890	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]O[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]S[5a]S)(CC[5a]O){3|C<3>}	O(CC[5a]2)	122.3680	0.000	1	122.3680	0.000	1	120.5625	6.520	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[5a]O){1|O<1>,2|C<3>}	O(CC[5a]2)	118.7570	0.000	1	118.7570	0.000	1	120.5625	6.520	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	O(CC[5a]2)	121.2960	0.000	1	121.2960	0.000	1	120.6885	0.738	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]O){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]2)	120.0810	0.000	1	120.0810	0.000	1	120.6885	0.738	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O){1|C<4>}	O(CC[5a]2)	118.2690	0.000	1	118.2690	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O){1|H<1>}	O(CC[5a]2)	119.3430	0.000	1	119.3430	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]2)2(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O){1|H<1>}	O(CC[5a]2)	121.1010	0.430	2	121.1010	0.185	2	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]O[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(CC[5a]O){1|O<2>,2|C<3>}	O(CC[5a]2)	118.8930	0.000	1	118.8930	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O){2|C<3>,2|C<4>}	O(CC[5a]2)	122.1070	0.000	1	122.1070	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CC[5a]O){1|C<3>}	O(CC[5a]2)	120.1470	0.000	1	120.1470	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[5a]O){1|H<1>,3|C<3>}	O(CC[5a]2)	121.0130	0.000	1	121.0130	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]O){3|C<3>}	O(CC[5a]2)	117.8940	0.000	1	117.8940	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[5a]O){1|N<3>,2|C<3>}	O(CC[5a]2)	120.2400	0.000	1	120.2400	0.000	1	120.0108	1.916	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O){2|C<3>}	O(CC[5a]2)	118.0010	0.000	1	118.0010	0.000	1	119.3876	4.433	5	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O){2|C<3>}	O(CC[5a]2)	121.5695	0.016	2	121.5695	0.000	2	119.3876	4.433	5	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])2(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O)	O(CC[5a]2)	C(C[5a]C[5a]N[5a])2(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O){2|H<1>}	O(CC[5a]2)	117.8990	1.362	2	117.8990	1.855	2	119.3876	4.433	5	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	O(CC[5a]2)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){1|C<4>,3|C<3>}	O(CC[5a]2)	124.9710	0.000	1	124.9710	0.000	1	124.9710	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O)	O(CC[5a]2)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O){2|C<3>}	O(CC[5a]2)	119.6120	0.000	1	119.6120	0.000	1	119.6120	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O){2|C<3>,2|H<1>}	O(CC[5a]C[6])	120.7660	0.000	1	120.7660	0.000	1	120.7660	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){1|C<4>,1|H<1>}	O(CC[5a]C[6])	122.7860	0.000	1	123.3370	0.245	3	123.3370	0.245	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){2|C<4>}	O(CC[5a]C[6])	123.6125	0.186	2	123.3370	0.245	3	123.3370	0.245	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6]O){2|H<1>}	O(CC[5a]C[6])	122.5210	0.000	1	122.5210	0.000	1	122.4415	0.013	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(O)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6]O){2|H<1>}	O(CC[5a]C[6])	122.3620	0.000	1	122.3620	0.000	1	122.4415	0.013	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5,5a]N[5,5a]O[5])(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|C<4>}	O(CC[5a]C[6a])	120.2380	0.000	1	120.2380	0.000	1	120.2380	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6]2)(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]2)(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(CC[6a]O){1|H<1>,1|O<1>,4|C<3>}	O(CC[5a]C[6a])	119.5735	0.689	2	119.5735	0.475	2	119.5735	0.475	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(CC[6a]O){1|O<1>,5|C<3>}	O(CC[5a]C[6a])	120.0410	0.065	2	120.0410	0.004	2	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	O(CC[5a]C[6a])	120.5483	1.001	7	120.5483	1.002	7	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(CC[6a]O){1|O<1>,2|C<3>}	O(CC[5a]C[6a])	118.7950	0.000	1	118.7950	0.000	1	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	O(CC[5a]C[6a])	121.2880	0.000	1	121.2880	0.000	1	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,5|C<3>}	O(CC[5a]C[6a])	119.7580	0.000	1	119.7580	0.000	1	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	O(CC[5a]C[6a])	122.3737	0.548	3	122.3737	0.300	3	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	O(CC[5a]C[6a])	121.3330	0.000	1	121.3330	0.000	1	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CC[6a]O){2|C<4>}	O(CC[5a]C[6a])	119.6545	1.159	2	119.6545	1.343	2	120.6402	1.457	18	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	O(CC[5a]C[6a])	121.2410	0.000	1	121.2410	0.000	1	121.2410	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CC[6a]O){1|H<1>,1|O<1>,4|C<3>}	O(CC[5a]C[6a])	119.4890	0.000	1	119.4890	0.000	1	119.4890	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	124.2790	0.000	1	124.2790	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[5a,6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	119.9890	0.000	1	119.9890	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	121.3590	0.000	1	121.3590	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]N[5a,6]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]N[5a,6]C[6a])(CC[6a]O){1|B<4>,5|C<3>}	O(CC[5a]C[6a])	120.6060	0.000	1	120.6060	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	O(CC[5a]C[6a])	120.2085	0.166	2	120.2085	0.028	2	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	O(CC[5a]C[6a])	120.2090	0.000	1	120.2090	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){2|H<1>,4|C<3>}	O(CC[5a]C[6a])	120.1183	0.433	4	120.1183	0.187	4	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){1|H<1>,4|C<3>}	O(CC[5a]C[6a])	119.7590	0.000	1	119.7590	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]O){1|H<1>,4|C<3>}	O(CC[5a]C[6a])	119.1560	0.000	1	119.1560	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C[6a])	119.2242	2.475	5	120.2447	3.561	12	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	120.9736	0.978	7	120.2447	3.561	12	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(CC[6a]O){2|C<3>,2|C<4>,3|H<1>}	O(CC[5a]C[6a])	121.7780	0.000	1	121.7780	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<2>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	119.4105	0.831	2	120.5948	0.834	9	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	121.3240	0.478	4	120.5948	0.834	9	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]C[6a])	120.6260	0.000	1	120.5948	0.834	9	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C[6a])	119.9950	0.000	1	120.5948	0.834	9	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	120.6150	0.000	1	120.5948	0.834	9	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	123.5420	0.000	1	123.5420	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[5a]C[6a])	119.2490	1.357	4	119.2490	1.841	4	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[5a]C[6a])	121.0293	0.561	4	121.0293	0.314	4	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[5a]C[6a])	120.9220	0.000	1	120.9220	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[5a]C[6a])	122.2230	0.000	1	122.2230	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	119.6670	0.000	1	119.6670	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	121.5425	0.186	2	121.5425	0.035	2	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]P)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]P)(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	118.8860	0.000	1	118.8860	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	122.5790	0.000	1	121.5430	2.147	2	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	120.5070	0.000	1	121.5430	2.147	2	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	120.0610	0.000	1	120.0610	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	119.8020	0.000	1	119.8020	0.000	1	120.5315	1.964	54	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){1|N<2>,2|H<1>,3|C<3>}	O(CC[5a]C[6a])	123.4380	0.000	1	123.4380	0.000	1	122.3392	1.051	4	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){2|H<1>,4|C<3>}	O(CC[5a]C[6a])	121.9730	0.878	3	121.9730	0.772	3	122.3392	1.051	4	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a,6a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,4|C<3>}	O(CC[5a]C[6a])	120.1850	0.000	1	120.1850	0.000	1	120.1850	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O){2|C<3>,2|C<4>}	O(CC[5a]C[6a])	119.6870	0.000	1	119.7935	0.023	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	119.9000	0.000	1	119.7935	0.023	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O){2|C<3>,2|C<4>}	O(CC[5a]C[6a])	119.7720	0.000	1	119.7720	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	118.5410	0.672	2	118.5410	0.451	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	120.5420	0.000	1	120.5420	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[5a]C[6a])	120.6780	0.000	1	119.9972	0.231	5	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|N<3>}	O(CC[5a]C[6a])	119.8270	0.339	4	119.9972	0.231	5	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	118.8340	0.000	1	118.8340	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	119.5400	0.000	1	119.5400	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]S)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	118.9420	0.000	1	118.9420	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6a]O){1|C<4>}	O(CC[5a]C[6a])	119.7060	0.000	1	119.7060	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	118.5140	0.000	1	118.5140	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<2>}	O(CC[5a]C[6a])	119.9340	0.000	1	120.2445	0.193	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	120.5550	0.000	1	120.2445	0.193	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	118.6580	0.000	1	118.6580	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]C[6a])	120.7100	0.742	2	120.7100	0.551	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|H<1>,2|C<4>}	O(CC[5a]C[6a])	121.4090	0.000	1	121.4090	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,5|C<3>}	O(CC[5a]C[6a])	120.7460	0.000	1	120.7460	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]O){5|C<3>}	O(CC[5a]C[6a])	119.4910	0.970	3	119.4910	0.941	3	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	121.2060	0.000	1	121.1760	0.002	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|C<4>,3|C<3>}	O(CC[5a]C[6a])	121.1460	0.000	1	121.1760	0.002	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	121.1180	0.000	1	120.1090	2.036	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	119.1000	0.000	1	120.1090	2.036	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	120.7160	0.000	1	120.7160	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]Sn)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]Sn)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	119.3220	0.000	1	119.3220	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	120.4630	0.000	1	120.4630	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N[6])(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(CC[5a]C[6a])	119.6840	0.000	1	119.6840	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	118.6900	0.000	1	120.4712	2.401	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[5a]C[6a])	119.6930	0.000	1	120.4712	2.401	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|F<1>,1|H<1>}	O(CC[5a]C[6a])	121.7510	0.386	2	120.4712	2.401	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	118.3330	0.000	1	122.0453	10.362	3	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){2|C<4>}	O(CC[5a]C[6a])	123.9015	0.230	2	122.0453	10.362	3	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	121.7160	0.000	1	121.7160	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	119.5530	0.000	1	119.3623	0.104	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<4>}	O(CC[5a]C[6a])	119.5080	0.028	2	119.3623	0.104	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|O<2>}	O(CC[5a]C[6a])	118.8800	0.000	1	119.3623	0.104	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	O(CC[5a]C[6a])	123.0775	0.994	6	123.0775	0.988	6	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O){1|H<1>}	O(CC[5a]C[6a])	119.4550	0.055	2	119.4550	0.003	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	O(CC[5a]C[6a])	122.1750	0.000	1	122.1750	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|O<2>,2|C<3>}	O(CC[5a]C[6a])	121.7133	0.861	3	121.7133	0.741	3	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]O)(C[5a]O[5a]C)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	117.0140	0.000	1	117.0140	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]S)(CC[6a]O){1|H<1>}	O(CC[5a]C[6a])	118.6490	0.000	1	118.6490	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	120.1290	0.000	1	120.4712	0.590	5	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	120.5567	0.859	4	120.4712	0.590	5	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	120.1755	1.965	2	120.1755	3.861	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	119.6850	0.066	2	119.6850	0.004	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	O(CC[5a]C[6a])	117.8540	0.000	1	119.6517	3.224	3	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	120.5505	1.265	2	119.6517	3.224	3	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	119.8130	0.000	1	119.8130	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,2|C<3>}	O(CC[5a]C[6a])	119.6210	0.139	2	120.0390	0.340	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]O){3|C<3>}	O(CC[5a]C[6a])	120.4570	0.550	2	120.0390	0.340	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	O(CC[5a]C[6a])	120.3800	0.000	1	120.3800	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CC[6a]O){1|N<3>,2|C<3>}	O(CC[5a]C[6a])	118.4860	1.788	3	118.4860	3.197	3	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>}	O(CC[5a]C[6a])	121.9080	0.000	1	121.9080	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){1|N<2>,3|C<3>}	O(CC[5a]C[6a])	117.7300	0.000	1	119.1020	2.872	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	119.5593	1.747	3	119.1020	2.872	4	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	120.0078	0.469	4	119.3051	4.320	17	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	118.2300	1.212	9	119.3051	4.320	17	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]O){1|C<4>}	O(CC[5a]C[6a])	121.0215	3.295	4	119.3051	4.320	17	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	118.6940	0.000	1	118.6940	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	118.4270	0.000	1	118.4270	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)2(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]N[5a]H)2(CC[6a]O){1|C<3>}	O(CC[5a]C[6a])	118.4225	0.301	2	118.4225	0.090	2	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(O)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>}	O(CC[5a]C[6a])	122.4780	0.000	1	122.4780	0.000	1	120.0350	2.779	108	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	122.5250	0.000	1	122.5250	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	117.4470	0.000	1	117.4470	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	118.5790	0.000	1	118.5790	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	117.8940	0.000	1	117.8940	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	116.8560	0.000	1	116.8560	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	120.2887	0.429	3	120.2887	0.184	3	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	120.7703	0.681	3	120.7703	0.464	3	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	117.5090	0.000	1	117.5090	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O){2|Cl<1>,2|C<3>}	O(CC[5a]C[6a])	117.7470	0.008	2	117.7470	0.000	2	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>}	O(CC[5a]C[6a])	116.5220	0.000	1	116.5220	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	O(CC[5a]C[6a])	120.5030	0.000	1	120.6540	0.267	3	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[5a]C[6a])	120.7295	0.706	2	120.6540	0.267	3	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	O(CC[5a]C[6a])	119.5310	0.000	1	119.5310	0.000	1	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<2>,3|C<3>}	O(CC[5a]C[6a])	119.3066	0.589	5	118.7785	1.624	10	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	O(CC[5a]C[6a])	119.6830	0.000	1	118.7785	1.624	10	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	119.6480	0.000	1	118.7785	1.624	10	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|S<2>,3|C<3>}	O(CC[5a]C[6a])	116.5170	0.120	2	118.7785	1.624	10	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	118.8870	0.000	1	118.7785	1.624	10	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	120.1650	0.000	1	125.7639	5.809	10	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[5a]C[6a])	126.3860	1.477	9	125.7639	5.809	10	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|Br<1>,1|H<1>}	O(CC[5a]C[6a])	120.9630	0.735	2	122.0507	3.174	16	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	121.8637	1.563	10	122.0507	3.174	16	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	125.0380	1.049	2	122.0507	3.174	16	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|H<1>}	O(CC[5a]C[6a])	121.0865	1.252	2	122.0507	3.174	16	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O){1|C<4>}	O(CC[5a]C[6a])	118.0070	2.734	2	118.0070	7.473	2	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>,2|C<3>}	O(CC[5a]C[6a])	117.8000	0.068	2	117.8000	0.005	2	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O){1|N<3>,2|C<3>}	O(CC[5a]C[6a])	120.3930	0.532	2	120.3930	0.283	2	120.9530	9.372	61	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	O(CC[5a]C[6a])	119.9640	0.000	1	119.0453	0.680	3	119.0453	0.680	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]C[6a])	118.5860	0.308	2	119.0453	0.680	3	119.0453	0.680	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,5a]-3:C[5a,6]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,5a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O){1|C<4>,1|S<2>,4|C<3>}	O(CC[5a]C[6a])	120.8170	0.496	3	120.8170	0.246	3	120.8170	0.246	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O){1|C<4>,4|C<3>}	O(CC[5a]C[6a])	121.6470	0.000	1	121.6470	0.000	1	121.6470	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	O(CC[5a]C[6a])	117.1670	0.440	2	117.1670	0.193	2	120.8359	6.400	8	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	O(CC[5a]C[6a])	120.2740	0.000	1	120.4570	0.067	2	120.8359	6.400	8	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(CC[5a]C[6a])	120.6400	0.000	1	120.4570	0.067	2	120.8359	6.400	8	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	O(CC[5a]C[6a])	122.1860	0.000	1	122.8598	0.315	4	120.8359	6.400	8	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(CC[5a]C[6a])	123.0843	0.411	3	122.8598	0.315	4	120.8359	6.400	8	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	120.8970	0.000	1	120.8970	0.000	1	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,1|N<2>,4|C<3>}	O(CC[5a]C[6a])	120.6850	0.000	1	120.6850	0.000	1	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|Br<1>,3|C<3>}	O(CC[5a]C[6a])	122.3010	0.000	1	122.5552	0.314	5	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	122.6725	1.050	2	122.5552	0.314	5	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	O(CC[5a]C[6a])	122.5650	0.247	2	122.5552	0.314	5	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	121.8068	0.901	5	121.9217	0.728	6	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	122.4960	0.000	1	121.9217	0.728	6	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<2>,1|H<1>,4|C<3>}	O(CC[5a]C[6a])	119.5160	0.000	1	120.0955	0.672	2	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	O(CC[5a]C[6a])	120.6750	0.000	1	120.0955	0.672	2	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	122.1540	0.000	1	122.2945	4.450	11	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,1|N<2>,2|C<3>}	O(CC[5a]C[6a])	123.5110	0.000	1	122.2945	4.450	11	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	123.2403	1.395	6	122.2945	4.450	11	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	O(CC[5a]C[6a])	118.6025	0.496	2	122.2945	4.450	11	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[5a]C[6a])	122.9280	0.000	1	122.2945	4.450	11	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,2|C<3>,2|N<2>}	O(CC[5a]C[6a])	118.6390	0.000	1	118.6390	0.000	1	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[5a]C[6a])	120.2500	0.000	1	120.2500	0.000	1	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]C[6a])	122.2785	0.291	2	122.2785	0.084	2	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	122.4730	0.000	1	122.4730	0.000	1	121.8464	2.563	31	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O){4|C<3>}	O(CC[5a]C[6a])	121.2490	0.150	2	121.2490	0.022	2	121.7630	3.300	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[5a]C[6a])	120.6183	1.678	3	120.6183	2.817	3	121.7630	3.300	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C[6a])	122.4960	0.000	1	122.4960	0.000	1	121.7630	3.300	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	123.8300	0.554	2	123.8300	0.307	2	121.7630	3.300	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	123.8090	0.000	1	123.8090	0.000	1	121.7630	3.300	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:C[6a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>}	O(CC[5a]C[6a])	119.3120	0.000	1	119.3120	0.000	1	121.7630	3.300	10	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,5a]C[5a])(NCC)(O)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]O)(CNO){1|N<2>,1|S<2>}	O(CC[5a]N)	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5a]N)	122.2680	0.000	1	121.4689	0.535	13	121.4689	0.535	13	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	O(CC[5a]N)	121.4023	0.721	12	121.4689	0.535	13	121.4689	0.535	13	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]N)	121.0705	0.028	2	121.1797	0.036	3	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNO){2|C<3>,2|C<4>}	O(CC[5a]N)	121.3980	0.000	1	121.1797	0.036	3	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]N)	124.6780	0.000	1	124.6780	0.000	1	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]N)	120.7340	0.235	3	120.5290	0.888	5	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){2|C<3>,2|H<1>}	O(CC[5a]N)	120.2215	1.768	2	120.5290	0.888	5	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	O(CC[5a]N)	119.9137	0.278	3	119.9137	0.077	3	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	O(CC[5a]N)	118.9755	0.667	2	118.9755	0.445	2	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|H<1>,3|C<3>}	O(CC[5a]N)	122.3170	0.000	1	122.3170	0.000	1	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CNO){1|H<1>,2|C<3>}	O(CC[5a]N)	121.6030	0.000	1	121.6030	0.000	1	120.7796	2.135	16	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	O(CC[5a]N)	124.3350	0.000	1	124.3350	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	120.4950	0.075	2	120.4950	0.006	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|O<2>}	O(CC[5a]N)	117.5540	0.000	1	117.8853	0.625	14	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	O(CC[5a]N)	118.3600	0.483	9	117.8853	0.625	14	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCC)(O)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|O<2>,2|C<3>}	O(CC[5a]N)	116.9000	0.283	4	117.8853	0.625	14	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CNO){1|H<1>}	O(CC[5a]N)	121.6885	0.299	2	121.6885	0.089	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CNO){5|C<3>}	O(CC[5a]N)	121.5530	0.000	1	121.5530	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	O(CC[5a]N)	121.2230	0.000	1	121.2230	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	121.4460	0.000	1	121.4460	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	120.1330	0.000	1	120.1330	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO){3|C<3>}	O(CC[5a]N)	122.3555	1.525	2	122.3555	2.326	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CNO){2|C<3>}	O(CC[5a]N)	121.3710	1.162	2	121.3710	1.351	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	O(CC[5a]N)	121.6580	0.000	1	121.1875	0.443	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	O(CC[5a]N)	120.7170	0.000	1	121.1875	0.443	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<4>}	O(CC[5a]N)	120.6300	0.000	1	120.6300	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<3>}	O(CC[5a]N)	121.6852	0.317	4	121.6852	0.100	4	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	122.0700	0.000	1	122.0700	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCH)(O)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	120.0520	0.000	1	120.0520	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NCS)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NCS)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CNO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5a]N)	123.0980	0.000	1	123.0980	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	O(CC[5a]N)	124.3160	0.716	2	124.3160	0.512	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[5a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	122.1590	0.000	1	122.1590	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	O(CC[5a]N)	121.9853	0.299	3	121.9853	0.090	3	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CNO){1|C<4>,3|C<3>}	O(CC[5a]N)	122.1980	1.075	2	122.1980	1.155	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<3>,1|C<4>}	O(CC[5a]N)	122.9955	0.306	2	122.9955	0.094	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	120.2080	0.000	1	120.2080	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CNO){1|C<3>,1|C<4>}	O(CC[5a]N)	123.2848	0.264	4	123.2848	0.069	4	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CNO){1|C<4>}	O(CC[5a]N)	119.8330	0.000	1	119.8330	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	122.1020	0.850	4	122.1020	0.723	4	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]N)2(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NC[6a]H)(O)	C[5a](C[5a]N[5a]N)2(CNO){1|H<1>}	O(CC[5a]N)	121.3190	0.000	1	121.3190	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	120.6540	0.000	1	120.6540	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CNO){4|C<3>}	O(CC[5a]N)	120.3620	0.000	1	120.3620	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO){2|C<3>}	O(CC[5a]N)	120.7560	0.000	1	120.7560	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	O(CC[5a]N)	121.5650	0.000	1	121.5650	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHH)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|H<1>}	O(CC[5a]N)	119.5685	0.380	2	119.5685	0.144	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	119.7660	0.000	1	119.7660	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CNO){3|C<3>}	O(CC[5a]N)	123.5330	0.000	1	123.5330	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	O(CC[5a]N)	120.5630	0.000	1	120.7240	0.052	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	O(CC[5a]N)	120.8850	0.000	1	120.7240	0.052	2	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO){1|C<3>,1|H<1>}	O(CC[5a]N)	121.5560	0.000	1	121.5560	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO){1|C<4>}	O(CC[5a]N)	118.7800	0.000	1	118.7800	0.000	1	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]2)(NHN)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	O(CC[5a]N)	120.4590	0.576	3	120.4590	0.332	3	120.8883	3.656	73	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	O(CC[5a]N)	120.7040	0.000	1	120.7040	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]N)	119.9930	0.000	1	119.9930	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	O(CC[5a]N)	121.3670	0.000	1	121.3670	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	O(CC[5a]N)	118.3200	0.000	1	118.3200	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	O(CC[5a]N)	117.3580	0.000	1	117.5030	0.401	5	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<4>}	O(CC[5a]N)	117.5393	0.726	4	117.5030	0.401	5	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	O(CC[5a]N)	119.1020	0.000	1	119.1020	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO){2|Br<1>}	O(CC[5a]N)	119.9268	1.238	5	119.9268	1.531	5	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	O(CC[5a]N)	120.0120	0.000	1	121.3192	1.180	4	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|C<3>,1|N<3>}	O(CC[5a]N)	122.6650	0.000	1	121.3192	1.180	4	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	O(CC[5a]N)	121.3000	0.143	2	121.3192	1.180	4	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){2|C<4>}	O(CC[5a]N)	120.5932	0.847	4	120.5932	0.717	4	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	O(CC[5a]N)	120.1050	1.032	5	120.1050	1.066	5	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]Co)(CNO){1|Cl<1>,1|C<3>}	O(CC[5a]N)	120.7980	0.000	1	120.7980	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO){1|C<4>}	O(CC[5a]N)	124.7950	0.000	1	124.7950	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	O(CC[5a]N)	122.5220	0.000	1	122.3367	0.295	12	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	O(CC[5a]N)	122.1192	0.599	4	122.3367	0.295	12	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	O(CC[5a]N)	122.8100	0.834	2	122.3367	0.295	12	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	O(CC[5a]N)	122.2844	0.444	5	122.3367	0.295	12	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	O(CC[5a]N)	121.1505	1.132	2	121.3037	1.199	15	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	O(CC[5a]N)	120.8358	1.140	6	121.3037	1.199	15	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	O(CC[5a]N)	121.7486	1.022	7	121.3037	1.199	15	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO){1|C<3>}	O(CC[5a]N)	122.6202	0.899	4	122.6202	0.809	4	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	O(CC[5a]N)	121.1510	0.133	2	122.3373	4.231	3	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|N<3>}	O(CC[5a]N)	124.7100	0.000	1	122.3373	4.231	3	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO){2|C<3>}	O(CC[5a]N)	120.7960	0.000	1	120.7960	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	118.6600	0.000	1	118.6600	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	119.5420	0.000	1	119.5420	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	O(CC[5a]N)	121.5435	0.555	2	121.5435	0.308	2	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	O(CC[5a]N)	121.9030	0.331	2	121.9030	0.110	2	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	O(CC[5a]N)	122.6740	0.341	6	122.6740	0.116	6	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	O(CC[5a]N)	119.2880	0.000	1	119.2880	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	O(CC[5a]N)	121.4720	0.061	2	121.3710	0.129	6	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	O(CC[5a]N)	121.3205	0.450	4	121.3710	0.129	6	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	O(CC[5a]N)	123.2840	0.000	1	123.2840	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	O(CC[5a]N)	120.9821	0.762	10	120.9821	0.581	10	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	O(CC[5a]N)	121.3741	0.739	10	121.3741	0.546	10	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	O(CC[5a]N)	123.5380	0.000	1	123.5380	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	O(CC[5a]N)	118.7480	1.151	2	118.7480	1.325	2	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	O(CC[5a]N)	122.4310	0.000	1	122.4310	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	O(CC[5a]N)	121.7340	0.000	1	121.7340	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	O(CC[5a]N)	120.5280	0.000	1	120.5280	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	O(CC[5a]N)	121.1680	0.930	3	121.1680	0.864	3	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	O(CC[5a]N)	120.5115	2.498	2	120.5115	6.241	2	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>}	O(CC[5a]N)	121.7420	0.574	2	121.7420	0.330	2	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	O(CC[5a]N)	122.3300	0.000	2	121.9793	0.369	3	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	O(CC[5a]N)	121.2780	0.000	1	121.9793	0.369	3	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	O(CC[5a]N)	123.0367	0.264	3	123.1580	0.105	4	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	O(CC[5a]N)	123.5220	0.000	1	123.1580	0.105	4	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	O(CC[5a]N)	122.8905	0.795	2	122.8905	0.633	2	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	O(CC[5a]N)	121.8910	0.000	1	121.8910	0.000	1	121.2638	2.264	128	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]N)	121.3540	0.000	1	121.3540	0.000	1	121.8690	0.295	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	N[5a,5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	O(CC[5a]N)	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]N)	122.1265	0.439	2	122.1265	0.193	2	121.8690	0.295	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	O(CC[5a]N)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){1|O<1>,5|C<3>}	O(CC[5a]N)	121.3370	0.000	1	121.3370	0.000	1	121.3370	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]Co)(O)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]Co)(O)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CNO){2|H<1>}	O(CC[5a]N)	125.5300	1.056	2	125.5300	1.116	2	122.4544	8.560	5	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|N<2>}	O(CC[5a]N)	120.8595	0.589	2	120.8595	0.347	2	122.4544	8.560	5	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO){1|C<4>,2|C<3>}	O(CC[5a]N)	119.4930	0.000	1	119.4930	0.000	1	122.4544	8.560	5	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a,6a]C[5a])(N[5]C[5,5,6]S[5])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O){1|H<1>,3|C<3>}	O(CC[5a]N[5])	122.7130	0.000	1	122.7130	0.000	1	122.7130	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]2)(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O){1|H<1>}	O(CC[5a]N[5])	120.0130	0.000	1	120.0130	0.000	1	120.0130	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O){2|C<3>}	O(CC[5a]N[5])	119.2185	0.254	2	119.2185	0.064	2	120.3325	2.569	6	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	O(CC[5a]N[5])	121.7910	0.000	1	121.7910	0.000	1	120.3325	2.569	6	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O){2|C<4>}	O(CC[5a]N[5])	118.3530	0.000	1	118.3530	0.000	1	120.3325	2.569	6	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	O(CC[5a]N[5])	121.7070	0.687	2	121.7070	0.472	2	120.3325	2.569	6	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O){4|C<3>}	O(CC[5a]N[5])	120.3760	0.000	1	120.3760	0.000	1	121.3827	2.883	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O){2|C<3>,2|H<1>}	O(CC[5a]N[5])	120.4290	0.000	1	120.4290	0.000	1	121.3827	2.883	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O)	O(CC[5a]N[5])	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(O)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O){2|H<1>}	O(CC[5a]N[5])	123.3430	0.000	1	123.3430	0.000	1	121.3827	2.883	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<2>,1|H<1>,2|C<3>}	O(CC[5a]N[5a])	122.0560	0.000	1	122.8600	0.732	3	122.8600	0.732	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|H<1>,3|C<3>}	O(CC[5a]N[5a])	123.2620	0.703	2	122.8600	0.732	3	122.8600	0.732	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	O(CC[5a]N[5a])	124.1015	0.346	2	124.1015	0.120	2	122.2152	4.790	4	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O){1|C<3>,1|H<1>}	O(CC[5a]N[5a])	120.3290	0.134	2	120.3290	0.018	2	122.2152	4.790	4	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	O(CC[5a]N[5a])	124.6700	0.107	2	124.6700	0.012	2	124.6700	0.012	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[6]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]N[6])	120.5870	0.000	1	120.5870	0.000	1	120.5870	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a]2)(N[6]C[6]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O){1|C<3>}	O(CC[5a]N[6])	118.8570	0.000	1	118.8570	0.000	1	118.8570	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[6]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O){2|H<1>}	O(CC[5a]N[6])	119.4540	0.000	1	119.4540	0.000	1	119.4540	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[6]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O)	O(CC[5a]N[6])	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O){1|C<4>,2|C<3>}	O(CC[5a]N[6])	118.4360	0.000	1	118.4360	0.000	1	118.4360	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:P-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(PC[6a]C)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP)	O(CC[5a]P)	C(C[5a]C[5a]2)(PC[6a]C)(O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]P)	120.6920	0.305	2	120.6920	0.093	2	120.6920	0.093	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[6]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[6]C[5,6]C[6])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O){1|H<1>}	O(CC[5a]C[6])	119.6580	0.000	1	119.6580	0.000	1	119.6580	0.000	1	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	O(CC[5a]C[6a])	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	119.3800	0.000	1	119.3800	0.000	1	118.9710	3.833	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	O(CC[5a]C[6a])	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	O(CC[5a]C[6a])	116.8410	0.000	1	116.8410	0.000	1	118.9710	3.833	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O)	O(CC[5a]C[6a])	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]O)(CC[6a]O){1|N<2>,3|C<3>}	O(CC[5a]C[6a])	120.6920	0.000	1	120.6920	0.000	1	118.9710	3.833	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O)	O(CC[5a]N[5])	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O){2|H<1>}	O(CC[5a]N[5])	122.4125	3.089	2	122.4125	9.544	2	122.4125	9.544	2	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<3>}	O(CC[5a]N[5a])	123.0300	0.000	1	123.2025	0.060	2	122.6740	0.868	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<4>}	O(CC[5a]N[5a])	123.3750	0.000	1	123.2025	0.060	2	122.6740	0.868	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]O){1|C<3>}	O(CC[5a]N[5a])	121.6170	0.000	1	121.6170	0.000	1	122.6740	0.868	3	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O){2|C<3>}	O(CC[5a]N[5a])	121.3517	0.089	3	121.3517	0.008	3	122.1040	1.957	6	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O){1|C<4>}	O(CC[5a]N[5a])	120.8800	0.000	1	120.8800	0.000	1	122.1040	1.957	6	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	O(CC[5a]N[5a])	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	O(CC[5a]N[5a])	123.8445	0.718	2	123.8445	0.515	2	122.1040	1.957	6	120.9052	4.025	691	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CCCH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CCCH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	118.3500	0.040	2	118.3500	0.002	2	119.1592	1.375	10	119.1592	1.375	10	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CCHH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CCHH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.6143	0.543	3	120.6143	0.295	3	119.1592	1.375	10	119.1592	1.375	10	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6]CH)(O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	O(CC[5a]C)	119.7410	0.000	1	119.7410	0.000	1	119.1592	1.375	10	119.1592	1.375	10	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	118.9970	0.000	1	118.9970	0.000	1	119.1592	1.375	10	119.1592	1.375	10	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	2:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-2:S[5a]-2:C-3:	C-3:	C(C[5a]N[5a]S[5a])(CH3)(O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]S[5a])(CH3)(O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO){1|C<3>,1|O<1>}	O(CC[5a]C)	118.1037	0.453	3	118.1037	0.205	3	119.1592	1.375	10	119.1592	1.375	10	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a,5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,5a]N[5a])(CH3)(O)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CCO){1|N<3>,3|C<3>}	O(CC[5a]C)	118.3950	0.709	2	118.3950	0.502	2	118.3950	0.502	2	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO){1|C<3>,1|C<4>,3|H<1>}	O(CC[5a]C)	119.3115	0.039	4	119.4353	0.038	6	119.4353	0.038	6	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6]O[5a])(CCHH)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CCO){2|C<4>,3|H<1>}	O(CC[5a]C)	119.6830	0.000	2	119.4353	0.038	6	119.4353	0.038	6	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]N[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	120.3050	0.000	1	120.3050	0.000	1	120.3050	0.000	1	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	O(CC[5a]C)	120.9635	0.405	2	120.9635	0.164	2	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	120.0320	0.000	1	120.0320	0.000	1	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	O(CC[5a]C)	118.7480	0.000	1	118.7480	0.000	1	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){1|C<3>,1|C<4>}	O(CC[5a]C)	120.9390	0.000	1	119.4227	1.744	3	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCO){2|C<3>}	O(CC[5a]C)	118.6645	0.200	2	119.4227	1.744	3	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){1|B<4>,2|C<3>}	O(CC[5a]C)	122.1990	0.000	1	121.4970	0.573	3	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCO){3|C<3>}	O(CC[5a]C)	121.1460	0.638	2	121.4970	0.573	3	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<3>}	O(CC[5a]C)	120.5876	0.567	5	120.5170	0.287	6	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCO){1|C<4>}	O(CC[5a]C)	120.1640	0.000	1	120.5170	0.287	6	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHHO)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHHO)(O)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO){1|C<3>}	O(CC[5a]C)	118.8080	0.000	1	118.8080	0.000	1	120.3162	1.169	17	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC3)(O)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC3)(O)	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CCO){1|C<3>}	O(CC[5a]C)	115.6110	0.000	1	115.6110	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	121.4710	0.425	4	121.4710	0.180	4	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CCHO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CCHO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.4040	0.000	1	122.4040	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.4590	0.000	1	122.4590	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	121.1605	0.008	2	121.1605	0.000	2	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	119.5290	0.724	6	119.5290	0.524	6	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CCO){1|C<3>,1|N<3>,2|H<1>}	O(CC[5a]C)	121.3060	0.288	2	121.3060	0.083	2	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO){1|C<3>,1|O<2>}	O(CC[5a]C)	119.2690	0.000	1	119.1070	0.090	3	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCO){1|H<1>,1|O<2>}	O(CC[5a]C)	119.0260	0.376	2	119.1070	0.090	3	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCO){1|H<1>,3|C<3>}	O(CC[5a]C)	120.4890	0.000	1	120.4890	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|H<1>,1|N<3>}	O(CC[5a]C)	120.7880	0.000	1	120.7880	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CHHO)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHHO)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	122.3443	0.249	4	122.3443	0.062	4	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CHHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	122.1090	0.000	1	122.1090	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CHHS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CHHS)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.1770	0.000	1	122.1770	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CN[5a]CH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	121.4830	0.000	1	121.4830	0.000	1	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.2890	0.680	2	122.2890	0.463	2	120.8641	2.507	31	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CBrCH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.0570	0.000	1	120.0570	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.2860	0.000	1	120.2860	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCFF)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCFF)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	128.1200	0.000	1	128.1200	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	119.7120	0.429	4	119.7120	0.184	4	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	119.1255	0.467	2	119.1255	0.218	2	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.0412	1.093	4	120.0412	1.195	4	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	120.5583	1.430	3	120.8684	0.534	17	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	121.0340	0.000	1	120.8684	0.534	17	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.9272	0.584	13	120.8684	0.534	17	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CCHH)(O)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO){1|S<2>}	O(CC[5a]C)	120.3975	0.166	2	120.3975	0.028	2	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	119.1930	0.000	1	119.1930	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	121.5730	0.487	4	121.5730	0.237	4	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]HH)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.0845	0.443	2	120.0845	0.197	2	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CC[6a]HO)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.3620	0.000	1	122.3620	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	118.8530	0.000	1	118.8530	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	O(CC[5a]C)	119.7530	0.000	1	121.3770	5.275	2	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<3>}	O(CC[5a]C)	123.0010	0.000	1	121.3770	5.275	2	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|B<3>,1|H<1>}	O(CC[5a]C)	120.3530	0.000	1	120.3034	0.713	9	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	120.3615	1.331	4	120.3034	0.713	9	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	120.3080	0.380	3	120.3034	0.713	9	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|N<3>}	O(CC[5a]C)	120.0080	0.000	1	120.3034	0.713	9	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO){1|C<2>,1|S<2>}	O(CC[5a]C)	121.0030	0.000	1	121.0030	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	120.2260	0.000	1	120.2260	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CH3)(O)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	O(CC[5a]C)	120.4398	1.652	5	120.4398	2.730	5	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CHHN)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHHN)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	121.4190	0.000	1	121.4190	0.000	1	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CHHS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHHS)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.5455	0.421	4	122.5455	0.177	4	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(CRu2C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]S[5a])(CRu2C)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	119.9990	0.240	2	119.9990	0.058	2	120.7374	2.054	66	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	122.0285	0.711	13	122.0285	0.505	13	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCHH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	121.2936	0.563	5	121.2936	0.317	5	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CCHO)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CCHO)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	123.0930	0.000	1	123.0930	0.000	1	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	O(CC[5a]C)	123.0640	0.000	1	123.0640	0.000	1	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	122.5535	0.211	2	122.5535	0.045	2	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CClCH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CClCH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	122.0580	0.000	1	122.0580	0.000	1	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	120.9495	0.064	2	120.9495	0.004	2	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	O(CC[5a]C)	C(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	O(CC[5a]C)	119.7610	0.000	1	119.7610	0.000	1	121.8392	0.775	26	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[3]-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O)	O(CC[5a]C[3])	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O){2|H<1>}	O(CC[5a]C[3])	123.8730	2.069	4	123.8730	4.282	4	123.8730	4.282	4	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[4]-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[4]O)	O(CC[5a]C[4])	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	O(CC[5a]C[4])	120.3480	0.000	1	120.3480	0.000	1	119.7907	0.418	3	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[4]-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O)	O(CC[5a]C[4])	C(C[5a]C[5a]O[5a])(C[4]C[4]2H)(O)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	O(CC[5a]C[4])	119.5120	0.608	2	119.5120	0.370	2	119.7907	0.418	3	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[5]-4:O-1:	C[5a]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O){2|H<1>}	O(CC[5a]C[5])	122.8940	0.000	1	122.8940	0.000	1	122.8940	0.000	1	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[5]-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	O(CC[5a]C[5])	120.6560	0.850	2	120.6560	0.722	2	121.2477	1.986	4	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[5]-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O){2|C<3>}	O(CC[5a]C[5])	120.4550	0.000	1	120.4550	0.000	1	121.2477	1.986	4	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[5]-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	O(CC[5a]C[5])	123.2240	0.000	1	123.2240	0.000	1	121.2477	1.986	4	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[5]-4:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O)	O(CC[5a]C[5])	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O){2|C<3>,2|H<1>}	O(CC[5a]C[5])	121.5660	0.000	1	121.5660	0.000	1	121.5660	0.000	1	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:O-1:	C[5a,6]-3:O[5a]-2:C-3:	C-3:	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6]O){2|C<4>,3|H<1>}	O(CC[5a]C[6])	119.0120	0.000	1	119.0120	0.000	1	119.0120	0.000	1	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:2:3:	3:	C[5a]-3:C[6]-4:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	O(CC[5a]C[6])	121.1927	0.467	7	121.1927	0.218	7	121.1927	0.218	7	120.9061	2.206	170	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CC3)(O)	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CCO){2|C<4>}	O(CC[5a]C)	117.0390	0.000	1	117.0390	0.000	1	120.1072	6.620	4	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	O(CC[5a]C)	122.1470	0.000	1	122.1470	0.000	1	120.1072	6.620	4	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCO){1|O<1>,3|C<3>}	O(CC[5a]C)	118.9250	0.000	1	118.9250	0.000	1	120.1072	6.620	4	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(O)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(CCO){1|C<4>,5|C<3>}	O(CC[5a]C)	122.3180	0.000	1	122.3180	0.000	1	120.1072	6.620	4	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CBrHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C)	120.4880	0.000	1	120.4880	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[5a]C)	118.7810	0.000	1	118.7810	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|N<2>,2|C<4>}	O(CC[5a]C)	119.8980	0.000	1	118.9338	0.617	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	119.1070	0.000	1	118.9338	0.617	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	O(CC[5a]C)	119.1410	0.000	1	118.9338	0.617	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|Se<2>,1|C<4>,2|C<3>}	O(CC[5a]C)	118.2615	0.749	2	118.9338	0.617	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCCH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	123.6008	0.254	4	123.6008	0.064	4	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	O(CC[5a]C)	119.1580	0.000	1	119.1580	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C)	119.1012	1.710	5	119.8328	3.037	8	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	121.0520	1.099	3	119.8328	3.037	8	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	121.4983	0.036	3	121.4764	0.990	8	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C)	119.4300	0.000	1	121.4764	0.990	8	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	O(CC[5a]C)	121.3195	0.161	2	121.4764	0.990	8	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	122.6235	0.169	2	121.4764	0.990	8	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCHH)(O)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]O)(CCO){3|C<3>}	O(CC[5a]C)	121.9085	0.153	2	121.9085	0.024	2	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	O(CC[5a]C)	119.9350	0.000	1	119.9350	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	122.0680	0.000	1	122.0680	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,1|S<4>,4|C<3>}	O(CC[5a]C)	119.7830	0.380	2	119.7830	0.145	2	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	122.5695	0.455	2	122.2847	0.347	3	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl2C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	121.7150	0.000	1	122.2847	0.347	3	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl2H)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	124.5780	0.000	1	124.5780	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	123.7740	0.000	1	123.9715	0.078	2	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CCl3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	124.1690	0.000	1	123.9715	0.078	2	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<2>,2|C<3>}	O(CC[5a]C)	121.4160	0.027	2	121.4160	0.001	2	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){2|H<1>,4|C<3>}	O(CC[5a]C)	120.0487	0.157	3	120.0487	0.025	3	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCO){1|O<2>,4|C<3>}	O(CC[5a]C)	120.4790	0.000	1	120.4790	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<2>,1|C<4>,2|C<3>}	O(CC[5a]C)	119.4350	0.000	1	119.8518	2.823	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	120.5790	0.000	1	119.8518	2.823	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C)	118.4230	0.134	2	119.8518	2.823	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	122.3990	0.000	1	119.8518	2.823	5	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	O(CC[5a]C)	120.9670	0.000	1	121.8858	1.960	4	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	O(CC[5a]C)	120.9880	0.000	1	121.8858	1.960	4	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	O(CC[5a]C)	123.9300	0.000	1	121.8858	1.960	4	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	121.6580	0.000	1	121.8858	1.960	4	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	120.0390	0.000	1	120.0390	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){1|H<1>,2|C<3>}	O(CC[5a]C)	119.2490	0.000	1	119.4580	0.087	2	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	O(CC[5a]C)	119.6670	0.000	1	119.4580	0.087	2	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CH3)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	121.4300	0.000	1	121.4300	0.000	1	120.9047	3.094	59	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC3)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CC3)(O)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>,1|C<4>}	O(CC[5a]C)	119.4695	0.108	2	119.4695	0.012	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCCH)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	120.3055	0.231	2	120.3055	0.053	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	119.1930	0.000	1	119.1930	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	O(CC[5a]C)	121.5825	0.388	2	121.5825	0.151	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	120.6845	0.322	2	120.1677	0.853	3	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|H<1>}	O(CC[5a]C)	119.1340	0.000	1	120.1677	0.853	3	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	122.0580	0.000	1	122.0580	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|H<1>,1|S<4>}	O(CC[5a]C)	120.0360	0.000	1	120.0360	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CCHH)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO){2|C<3>}	O(CC[5a]C)	120.6630	0.000	1	120.6630	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[5]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	120.7200	1.445	2	120.7200	2.089	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[6]BrH)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	121.8775	1.316	2	121.8775	1.732	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CC[6]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CC[6]HH)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	120.2202	1.047	4	120.2202	1.096	4	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]C)(CCO){4|C<3>}	O(CC[5a]C)	120.8270	1.249	2	120.8270	1.559	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO){1|C<3>,1|C<4>}	O(CC[5a]C)	122.3770	0.000	1	122.3770	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C)(CCO){2|C<3>,2|C<4>}	O(CC[5a]C)	121.5940	0.000	1	121.5940	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CCO){2|C<3>}	O(CC[5a]C)	121.7350	0.000	1	121.7350	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO){2|C<3>}	O(CC[5a]C)	122.1520	0.000	1	122.1520	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(CCO){4|C<3>}	O(CC[5a]C)	120.7480	0.000	1	120.7480	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO){4|C<3>}	O(CC[5a]C)	122.4220	0.000	1	122.4220	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CCO){4|C<3>}	O(CC[5a]C)	120.8400	0.000	1	120.8400	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	121.2444	1.674	5	120.9699	1.846	8	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){1|Pd<4>,1|C<3>}	O(CC[5a]C)	120.4860	0.840	2	120.9699	1.846	8	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCO){2|C<3>}	O(CC[5a]C)	120.5650	0.000	1	120.9699	1.846	8	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO){2|H<1>}	O(CC[5a]C)	121.7150	0.000	1	121.7150	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCO){1|C<4>}	O(CC[5a]C)	119.9020	0.000	1	119.9020	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCO){1|C<4>}	O(CC[5a]C)	119.4920	0.944	7	119.4920	0.890	7	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CCO){1|C<3>}	O(CC[5a]C)	121.1227	0.695	3	121.1227	0.483	3	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]S)(CCO){1|C<3>}	O(CC[5a]C)	118.7630	0.000	1	118.7630	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(CCO){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[5a]C)	120.8440	0.000	1	120.8440	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(CCO){1|H<1>,1|N<3>,4|C<3>}	O(CC[5a]C)	124.3290	0.000	1	124.3290	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	121.1993	0.114	3	120.9443	0.395	27	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|N<3>,2|C<3>}	O(CC[5a]C)	120.9890	0.000	1	120.9443	0.395	27	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,1|O<2>,2|C<3>}	O(CC[5a]C)	120.8521	0.752	11	120.9443	0.395	27	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,3|C<3>}	O(CC[5a]C)	120.8459	0.616	10	120.9443	0.395	27	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCO){2|C<3>,2|C<4>}	O(CC[5a]C)	121.5385	0.285	2	120.9443	0.395	27	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CCO){3|C<3>}	O(CC[5a]C)	120.4600	0.000	1	120.4600	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	122.7110	0.899	2	122.6767	0.429	6	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	121.7250	0.000	1	122.6767	0.429	6	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|Cu<4>,1|C<3>}	O(CC[5a]C)	122.8670	0.000	1	122.6767	0.429	6	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|C<3>}	O(CC[5a]C)	123.0230	0.389	2	122.6767	0.429	6	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	121.7190	0.000	1	121.2105	0.517	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|Cl<1>,1|C<4>}	O(CC[5a]C)	120.7020	0.000	1	121.2105	0.517	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<3>}	O(CC[5a]C)	121.2994	0.584	8	121.1775	0.844	15	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	O(CC[5a]C)	121.0381	1.237	7	121.1775	0.844	15	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO){1|C<3>}	O(CC[5a]C)	119.8340	0.489	2	119.8340	0.239	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>}	O(CC[5a]C)	120.5430	0.000	1	120.5430	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	120.8830	0.000	1	120.8830	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	121.5360	0.000	1	121.5360	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	O(CC[5a]C)	119.1830	0.000	1	119.1830	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCO){3|C<3>}	O(CC[5a]C)	121.2280	0.000	1	121.2280	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(CCO){2|C<3>}	O(CC[5a]C)	120.3980	0.000	1	120.3980	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	O(CC[5a]C)	120.5920	0.000	1	118.8005	1.627	4	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCO){1|C<3>}	O(CC[5a]C)	118.2033	0.548	3	118.8005	1.627	4	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)2(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]C)2(CCO){1|C<3>}	O(CC[5a]C)	119.6615	0.479	2	119.6615	0.229	2	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	O(CC[5a]C)	120.4820	0.000	1	120.4820	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CH3)(O)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	O(CC[5a]C)	118.2880	0.000	1	118.2880	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(CHHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]2)(CHHN)(O)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	O(CC[5a]C)	121.1730	0.000	1	121.1730	0.000	1	120.8091	1.407	121	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	O(CC[5a]C)	120.1875	0.163	2	120.1875	0.027	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO){1|C<4>}	O(CC[5a]C)	117.1500	0.000	1	117.1500	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	O(CC[5a]C)	119.2740	0.000	1	119.2740	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	O(CC[5a]C)	122.3240	1.109	2	122.3240	1.229	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	O(CC[5a]C)	121.9850	0.233	2	121.9850	0.054	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	O(CC[5a]C)	119.4103	1.065	4	119.4103	1.134	4	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO){1|N<2>,5|C<3>}	O(CC[5a]C)	120.8840	0.000	1	120.8840	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	O(CC[5a]C)	118.4550	0.000	1	118.4550	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|S<2>,1|S<4>}	O(CC[5a]C)	117.8500	0.000	1	117.8500	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){2|C<3>,2|C<4>}	O(CC[5a]C)	120.0618	0.287	4	120.0618	0.082	4	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	120.7010	0.000	1	121.8150	0.901	5	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	O(CC[5a]C)	122.0935	0.828	4	121.8150	0.901	5	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO){1|H<1>,1|N<3>,3|C<3>}	O(CC[5a]C)	120.3820	0.000	1	120.3820	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	O(CC[5a]C)	124.2887	0.954	4	124.2887	0.910	4	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	O(CC[5a]C)	125.2520	0.000	1	125.2520	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){1|H<1>,1|N<3>}	O(CC[5a]C)	124.0670	0.000	1	124.4920	0.361	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	O(CC[5a]C)	124.9170	0.000	1	124.4920	0.361	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|Cl<1>,1|H<1>}	O(CC[5a]C)	123.1450	0.000	1	122.7700	0.281	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|Br<1>}	O(CC[5a]C)	122.3950	0.000	1	122.7700	0.281	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CF3)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CF3)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO){1|C<3>,1|C<4>}	O(CC[5a]C)	127.2710	0.000	1	127.2710	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	O(CC[5a]C)	120.4010	0.758	2	120.4010	0.575	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	O(CC[5a]C)	120.7940	0.000	1	120.7940	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO){2|C<3>}	O(CC[5a]C)	119.7810	0.000	1	119.7810	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO){1|C<3>}	O(CC[5a]C)	118.0710	0.000	1	118.0710	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){1|C<4>,3|C<3>}	O(CC[5a]C)	119.9920	0.000	1	119.9920	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO){2|C<3>,2|H<1>}	O(CC[5a]C)	120.1890	0.000	1	120.1890	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	O(CC[5a]C)	121.2140	0.566	2	121.2140	0.320	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	O(CC[5a]C)	120.4605	0.196	2	120.4605	0.038	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO){2|H<1>}	O(CC[5a]C)	122.8480	0.000	1	122.8480	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	O(CC[5a]C)	122.7830	0.000	1	122.7830	0.000	1	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	O(CC[5a]C)	124.7715	0.486	2	124.7715	0.236	2	121.4461	4.919	50	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]C)	122.1490	0.000	1	122.1490	0.000	1	124.4260	4.877	5	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	O(CC[5a]C)	125.3180	0.000	1	125.9900	0.577	3	124.4260	4.877	5	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<3>,1|N<2>,2|H<1>}	O(CC[5a]C)	126.3260	0.690	2	125.9900	0.577	3	124.4260	4.877	5	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	O(CC[5a]C)	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]C)	122.0110	0.000	1	122.0110	0.000	1	124.4260	4.877	5	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	O(CC[5a]C)	123.6345	0.795	4	123.6345	0.632	4	122.6069	1.118	17	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	O(CC[5a]C)	122.7430	0.000	1	122.7430	0.000	1	122.6069	1.118	17	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO){1|Cu<2>,3|C<3>}	O(CC[5a]C)	123.9710	0.000	1	123.9710	0.000	1	122.6069	1.118	17	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(CCO){1|C<3>,1|C<4>}	O(CC[5a]C)	120.8700	0.878	2	120.8700	0.771	2	122.6069	1.118	17	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	O(CC[5a]C)	122.1972	0.718	5	122.1972	0.516	5	122.6069	1.118	17	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C-4:O-1:	N[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	O(CC[5a]C)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	O(CC[5a]C)	122.5850	0.249	4	122.5850	0.062	4	122.6069	1.118	17	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[3]-4:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O)	O(CC[5a]C[3])	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O){1|H<1>,3|C<3>}	O(CC[5a]C[3])	121.3440	0.000	1	121.3440	0.000	1	122.4123	0.873	4	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[3]-4:O-1:	N[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O)	O(CC[5a]C[3])	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O){1|C<2>,1|C<4>,2|C<3>}	O(CC[5a]C[3])	122.7683	0.741	3	122.7683	0.549	3	122.4123	0.873	4	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[5]-4:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O){2|C<3>,2|H<1>}	O(CC[5a]C[5])	121.3177	0.120	3	121.3177	0.014	3	121.3177	0.014	3	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[5]-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O)	O(CC[5a]C[5])	C(C[5a]C[5a]2)(C[5]C[5]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O){1|H<1>}	O(CC[5a]C[5])	120.1620	0.000	1	120.1620	0.000	1	120.1620	0.000	1	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[6]-4:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O){1|Br<1>,1|H<1>}	O(CC[5a]C[6])	118.8730	0.000	1	118.8730	0.000	1	118.8730	0.000	1	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:C[6]-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O){1|C<4>,3|C<3>}	O(CC[5a]C[6])	119.9485	0.183	2	119.9485	0.034	2	119.9485	0.034	2	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	3:4:1:	3:3:3:	3:	C[5a]-3:N-4:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5a]C[5a]N[5a])(NCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	O(CC[5a]N)	C(C[5a]C[5a]N[5a])(NCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	O(CC[5a]N)	120.5270	0.000	1	120.5270	0.000	1	120.5270	0.000	1	121.1325	2.926	268	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	4:3:1:	3:2:3:	3:	C[5]-4:C[5a]-3:O-1:	N[5a]-3:N[5a]-2:C-3:	C-3:	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O)	O(CC[5a]C[5])	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O){2|H<1>}	O(CC[5a]C[5])	122.9230	0.000	1	122.9230	0.000	1	122.9230	0.000	1	120.8290	2.042	4	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	4:3:1:	3:2:3:	3:	C[6]-4:C[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C-3:	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	O(CC[5a]C[6])	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	O(CC[5a]C[6])	120.1310	0.374	3	120.1310	0.140	3	120.1310	0.140	3	120.8290	2.042	4	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	4:3:1:	3:3:3:	3:	C[3]-4:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O)	O(CC[5a]C[3])	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O){1|H<1>}	O(CC[5a]C[3])	119.8880	0.000	1	119.8880	0.000	1	119.8880	0.000	1	119.6658	2.415	6	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O)	O(CC[5,6]C[5a])	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]C[5a])(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O){1|S<4>,3|C<3>}	O(CC[5,6]C[5a])	119.2710	0.000	1	119.2710	0.000	1	119.2710	0.000	1	119.6658	2.415	6	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	4:3:1:	3:3:3:	3:	C[5]-4:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C-3:	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O)	O(CC[5a]C[5])	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O){2|C<3>}	O(CC[5a]C[5])	121.2530	1.440	2	121.2530	2.073	2	121.2530	2.073	2	119.6658	2.415	6	122.0946	7.656	3891	122.0946	7.656	3891
930	727	863	0:SP2_SP2_SP2	C	C[5a]	O	4:3:1:	3:3:3:	3:	C[6]-4:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C-3:	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O)	O(CC[5a]C[6])	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O){1|H<1>}	O(CC[5a]C[6])	118.1650	0.503	2	118.1650	0.253	2	118.1650	0.253	2	119.6658	2.415	6	122.0946	7.656	3891	122.0946	7.656	3891